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Showing metabocard for 2-Octanone (HMDB0031294)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:10 UTC
Update Date2023-02-21 17:20:16 UTC
HMDB IDHMDB0031294
Secondary Accession Numbers
  • HMDB31294
Metabolite Identification
Common Name2-Octanone
Description2-Octanone, also known as octan-2-one or fema 2802, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-octanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Octanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Octanone is a bitter, earthy, and gasoline tasting compound. 2-Octanone has been detected, but not quantified, in several different foods, such as tortilla chips, cloves, tea, corns, and pomes. This could make 2-octanone a potential biomarker for the consumption of these foods. A methyl ketone that is octane substituted by an oxo group at position 2.
Structure
Data?1677000016
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031294 (2-Octanone)


  Mrv1652303202019022D          

  9  8  0  0  0  0            999 V2000
   -4.9143   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031294 (2-Octanone)

HMDB0031294
     RDKit          3D
2-Octanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3352   -0.4520   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.0274    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.3819    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.1761    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.2736    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.3097   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.0137    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.4850   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.6948    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.1011   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.0335   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.5514   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    1.1352    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.4023    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0363    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -1.4689    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.2838    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.1765   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    0.1468    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.3847    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.4198   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.0340   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    0.4404   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -0.1135   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.5543   -0.1550 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
M  END
Download

3D SDF for HMDB0031294 (2-Octanone)


  Mrv1652303202019022D          

  9  8  0  0  0  0            999 V2000
   -4.9143   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031294

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

> <INCHI_KEY>
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.370188408837357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5850903153333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344777604231

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249840619

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.225699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031294 (2-Octanone)

HMDB0031294
     RDKit          3D
2-Octanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3352   -0.4520   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.0274    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.3819    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.1761    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.2736    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.3097   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -0.0137    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.4850   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.6948    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.1011   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.0335   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.5514   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    1.1352    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.4023    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0363    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -1.4689    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.2838    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.1765   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    0.1468    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.3847    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.4198   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.0340   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    0.4404   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -0.1135   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.5543   -0.1550 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
M  END
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PDB for HMDB0031294 (2-Octanone)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -9.173  -0.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.840   0.282   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.840   1.822   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.506  -0.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.172   0.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.839  -0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.505   0.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.171  -0.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.162   0.282   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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031294 (2-Octanone)

COMPND    HMDB0031294
HETATM    1  C1  UNL     1       3.335  -0.452  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.027   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.814  -0.382   0.910  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.672   0.176   0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.646  -0.274   0.730  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.740   0.310  -0.127  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.084  -0.014   0.331  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.268   0.485  -0.405  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.249  -0.695   1.319  1.00  0.00           O  
HETATM   10  H1  UNL     1       4.352  -0.101  -1.395  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.570   0.033  -1.729  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.259  -1.551  -1.174  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.166   1.135   0.308  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.937  -0.402   0.981  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.747   0.036   1.926  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.683  -1.469   0.993  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.669   1.284   0.137  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.694  -0.176  -0.956  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.666   0.147   1.757  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.661  -1.385   0.734  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.538   1.420  -0.168  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.577  -0.034  -1.179  1.00  0.00           H  
HETATM   23  H14 UNL     1      -4.026   0.440  -1.501  1.00  0.00           H  
HETATM   24  H15 UNL     1      -5.179  -0.113  -0.180  1.00  0.00           H  
HETATM   25  H16 UNL     1      -4.398   1.554  -0.155  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9    9
CONECT    8   23   24   25
END
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SMILES for HMDB0031294 (2-Octanone)

CCCCCCC(C)=O
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INCHI for HMDB0031294 (2-Octanone)

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Hexyl methyl ketoneChEBI
Hexyl methyl ketoneMeSH
Octan-2-oneChEMBL, HMDB
FEMA 2802HMDB
2-OctanoneMeSH
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoctan-2-one
Traditional Name2-octanone
CAS Registry Number111-13-7
SMILES
CCCCCCC(C)=O
InChI Identifier
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChI KeyZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-16 °CNot Available
Boiling Point173.00 to 175.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.9 mg/mL at 20 °CNot Available
LogP2.37Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP2.54ALOGPS
logP2.59ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.23 m³·mol⁻¹ChemAxon
Polarizability16.37 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]+129.90731661259
DarkChem[M-H]-126.81531661259
DeepCCS[M+H]+139.56730932474
DeepCCS[M-H]-137.46630932474
DeepCCS[M-2H]-173.48930932474
DeepCCS[M+Na]+148.35330932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-140.832859911

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, 2022.5.58 minutes32390414
Predicted by Siyang on May 30, 202216.0362 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2052.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid559.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid364.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid642.4 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 Acid653.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1392.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid430.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1351.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate525.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA513.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-OctanoneCCCCCCC(C)=O1276.4Standard polar33892256
2-OctanoneCCCCCCC(C)=O963.3Standard non polar33892256
2-OctanoneCCCCCCC(C)=O989.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Octanone,1TMS,isomer #1CCCCCC=C(C)O[Si](C)(C)C1184.5Semi standard non polar33892256
2-Octanone,1TMS,isomer #1CCCCCC=C(C)O[Si](C)(C)C1145.9Standard non polar33892256
2-Octanone,1TMS,isomer #2C=C(CCCCCC)O[Si](C)(C)C1147.4Semi standard non polar33892256
2-Octanone,1TMS,isomer #2C=C(CCCCCC)O[Si](C)(C)C1151.1Standard non polar33892256
2-Octanone,1TBDMS,isomer #1CCCCCC=C(C)O[Si](C)(C)C(C)(C)C1400.2Semi standard non polar33892256
2-Octanone,1TBDMS,isomer #1CCCCCC=C(C)O[Si](C)(C)C(C)(C)C1342.9Standard non polar33892256
2-Octanone,1TBDMS,isomer #2C=C(CCCCCC)O[Si](C)(C)C(C)(C)C1357.5Semi standard non polar33892256
2-Octanone,1TBDMS,isomer #2C=C(CCCCCC)O[Si](C)(C)C(C)(C)C1342.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-0a4l-9000000000-eb76e1a919e8ba73aebc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-052f-9000000000-0c79f07e8e0b16f54caa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-052f-9000000000-e8eee7d65060bf23e4f72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-0a4i-9000000000-1a27068f4efa2d8111ac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-0a4l-9000000000-eb76e1a919e8ba73aebc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-052f-9000000000-0c79f07e8e0b16f54caa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-052f-9000000000-e8eee7d65060bf23e4f72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Octanone EI-B (Non-derivatized)splash10-0a4i-9000000000-1a27068f4efa2d8111ac2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4eaf5573633227d6579a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-52b01ebb1c5b2d3316c72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 10V, Positive-QTOFsplash10-01t9-1900000000-8a73689a15a142fe9d542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 20V, Positive-QTOFsplash10-03fr-7900000000-2d48af0e24a02dc25eb02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 40V, Positive-QTOFsplash10-0006-9000000000-8e8c8c5781d90ef01dc82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 10V, Negative-QTOFsplash10-004i-0900000000-cf42078e94987c04b9012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 20V, Negative-QTOFsplash10-004i-4900000000-9a6ffd82ab0a457f79fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 40V, Negative-QTOFsplash10-0a4i-9200000000-2bf2f5b30ac35d9185112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 10V, Negative-QTOFsplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 20V, Negative-QTOFsplash10-004i-2900000000-5595e054396126f6abb02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 40V, Negative-QTOFsplash10-052f-9000000000-507b09a57f62a6ceb31b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 10V, Positive-QTOFsplash10-0aor-9000000000-b87fc221c68734225d792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 20V, Positive-QTOFsplash10-0a4l-9000000000-0165058ceb44f636e0402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octanone 40V, Positive-QTOFsplash10-052f-9000000000-a228c73b6b89754b37f12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003344
KNApSAcK IDNot Available
Chemspider ID7802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctanone
METLIN IDNot Available
PubChem Compound8093
PDB IDNot Available
ChEBI ID87434
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .