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Showing metabocard for 2-Hexanol (HMDB0061886)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:36 UTC
Update Date2023-02-21 17:30:32 UTC
HMDB IDHMDB0061886
Secondary Accession Numbers
  • HMDB61886
Metabolite Identification
Common Name2-Hexanol
Description2-Hexanol, also known as hexan-2-ol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Hexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. 2-Hexanol is a chemical and winey tasting compound. 2-Hexanol is found, on average, in the highest concentration within safflowers. 2-Hexanol has also been detected, but not quantified, in several different foods, such as pepper (c. frutescens), tea, green bell peppers, corns, and orange bell peppers. This could make 2-hexanol a potential biomarker for the consumption of these foods. 2-Hexanol, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into enantiomers.
Structure
Data?1677000632
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061886 (2-Hexanol)


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0061886 (2-Hexanol)

HMDB0061886
     RDKit          3D
2-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2310   -0.8650   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.2691   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.0540    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.2497    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.3921    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    0.5725   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.3957   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -1.2419    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.6435   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.7151   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.9873   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -0.0470   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4626    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.9240   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.9339    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.5173    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.9364    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.6242   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.4285   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.3220   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.0737   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0061886 (2-Hexanol)


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.03984724476319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-2-ol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.6664656356666663

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.6830669948073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625226496471286

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.1547

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061886 (2-Hexanol)

HMDB0061886
     RDKit          3D
2-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2310   -0.8650   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.2691   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.0540    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.2497    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.3921    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    0.5725   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.3957   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -1.2419    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.6435   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.7151   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.9873   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -0.0470   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4626    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.9240   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.9339    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.5173    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.9364    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.6242   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.4285   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.3220   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.0737   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0061886 (2-Hexanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061886 (2-Hexanol)

COMPND    HMDB0061886
HETATM    1  C1  UNL     1      -2.231  -0.865  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.419   0.269  -0.687  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.692   1.054   0.364  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.277   0.250   1.166  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.371  -0.392   0.375  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.238   0.573  -0.374  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.848  -1.396  -0.474  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.932  -1.242   0.821  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.323  -0.643  -0.115  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.126  -1.715  -0.887  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.142   0.987  -1.168  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.748  -0.047  -1.521  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.451   1.463   1.064  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.237   1.924  -0.144  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.751   0.934   1.902  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.254  -0.517   1.726  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.022  -0.936   1.092  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.017   1.624  -0.164  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.325   0.428  -0.141  1.00  0.00           H  
HETATM   20  H13 UNL     1       2.134   0.322  -1.468  1.00  0.00           H  
HETATM   21  H14 UNL     1       1.571  -2.074  -0.670  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    7   17
CONECT    6   18   19   20
CONECT    7   21
END
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SMILES for HMDB0061886 (2-Hexanol)

CCCCC(C)O
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INCHI for HMDB0061886 (2-Hexanol)

InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hexan-2-olHMDB
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Namehexan-2-ol
Traditional Name2-hexanol
CAS Registry NumberNot Available
SMILES
CCCCC(C)O
InChI Identifier
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
InChI KeyQNVRIHYSUZMSGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.2 g/LALOGPS
logP1.75ALOGPS
logP1.67ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.15 m³·mol⁻¹ChemAxon
Polarizability13.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.40131661259
DarkChem[M-H]-116.85231661259
DeepCCS[M+H]+131.99330932474
DeepCCS[M-H]-130.09730932474
DeepCCS[M-2H]-165.7430932474
DeepCCS[M+Na]+140.27730932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-138.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.96 minutes32390414
Predicted by Siyang on May 30, 202212.6839 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1713.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid431.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid262.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid503.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid547.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1004.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid358.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1187.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate464.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA426.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water33.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexanolCCCCC(C)O1167.7Standard polar33892256
2-HexanolCCCCC(C)O772.3Standard non polar33892256
2-HexanolCCCCC(C)O789.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexanol,1TMS,isomer #1CCCCC(C)O[Si](C)(C)C933.4Semi standard non polar33892256
2-Hexanol,1TBDMS,isomer #1CCCCC(C)O[Si](C)(C)C(C)(C)C1126.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-d2359b7e811b8b0647412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-052g-9000000000-5ed68fbbaa3fc418b8c92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-4c27b69e9102343f0cba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol CI-B (Non-derivatized)splash10-000i-9000000000-6a2465fd6b8f6d61c6452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-13cf4a6ddf1472a5e7af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-025559fc240ab827b1462017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-d2359b7e811b8b0647412018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-052g-9000000000-5ed68fbbaa3fc418b8c92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-4c27b69e9102343f0cba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol CI-B (Non-derivatized)splash10-000i-9000000000-6a2465fd6b8f6d61c6452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-13cf4a6ddf1472a5e7af2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexanol EI-B (Non-derivatized)splash10-0002-9000000000-025559fc240ab827b1462018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-9000000000-52e19fa4c4bcd06646a62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexanol GC-MS (1 TMS) - 70eV, Positivesplash10-06g3-9500000000-b66c1dd8ded5f6316d102017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-0ebe978c5d40bd72e2352015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 10V, Positive-QTOFsplash10-000i-9200000000-721b46c83f2085e834942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 20V, Positive-QTOFsplash10-000i-9100000000-084ab1dd479565a37a5b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 40V, Positive-QTOFsplash10-052f-9000000000-fa8209fe0c9c5bbe8d152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 10V, Negative-QTOFsplash10-0udi-2900000000-1f6dc02c43b345b910ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 20V, Negative-QTOFsplash10-0ue9-8900000000-91731673e906063261b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 40V, Negative-QTOFsplash10-0a59-9000000000-91d8c1ca99e3b966a5322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 10V, Positive-QTOFsplash10-052o-9000000000-0e7e4db53cdac561ab612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 20V, Positive-QTOFsplash10-0a4l-9000000000-863b41a57d92f57fba8d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 40V, Positive-QTOFsplash10-0006-9000000000-71fa8f2a4182b2e25a8a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 10V, Negative-QTOFsplash10-0udi-0900000000-3ab02485eaffb4e83bff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 20V, Negative-QTOFsplash10-0f8a-9300000000-cca82d56e84604d1fd252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexanol 40V, Negative-QTOFsplash10-0a4i-9000000000-0bf90c6bbf926b02dc882021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004514
KNApSAcK IDNot Available
Chemspider ID11794
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Hexanol
METLIN IDNot Available
PubChem Compound12297
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Perbellini L, De Grandis D, Semenzato F, Rizzuto N, Simonati A: An experimental study on the neurotoxicity of n-hexane metabolites: hexanol-1 and hexanol-2. Toxicol Appl Pharmacol. 1978 Nov;46(2):421-7. [PubMed:734671 ]
  2. Yoshida Y, Liu J, Sugiura T, Ishidao T, Ueno S, Yanagita H, Fueta Y, Kunugita N, Hori H, Yamashita U: The indoor air pollutant 2-ethyl-hexanol activates CD4 cells. Chem Biol Interact. 2009 Jan 27;177(2):137-41. doi: 10.1016/j.cbi.2008.10.053. Epub 2008 Nov 6. [PubMed:19038237 ]
  3. Gallego-Iniesta Garcia MP, Moreno Sanroma A, Martin Porrero MP, Tapia Valle A, Cabanas Galan B, Salgado Munoz MS: Reactivity of 2-ethyl-1-hexanol in the atmosphere. Phys Chem Chem Phys. 2010 Apr 7;12(13):3294-300. doi: 10.1039/b923899a. Epub 2010 Feb 19. [PubMed:20237722 ]
  4. McGinty D, Scognamiglio J, Letizia CS, Api AM: Fragrance material review on 2-ethyl-1-hexanol. Food Chem Toxicol. 2010 Jul;48 Suppl 4:S115-29. doi: 10.1016/j.fct.2010.05.042. [PubMed:20659633 ]
  5. Wikipedia [Link]
  6. Scott A. Stevenson, Wugeng Liang, 'INTEGRATED PLANT FOR PRODUCING 2-ETHYL-HEXANOL AND METHACRYLIC ACID.' U.S. Patent US20100260647, issued October 14, 2010. [Link]