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Showing metabocard for 2-Methylpentane (HMDB0061884)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:34 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0061884
Secondary Accession Numbers
  • HMDB61884
Metabolite Identification
Common Name2-Methylpentane
Description2-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylpentane is possibly neutral. 2-Methylpentane is a potentially toxic compound. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. It is distributed throughout the body in the blood, and metabolized by mixed function oxidases in the liver to a number of metabolites.
Structure
Data?1563866242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061884 (2-Methylpentane)


  Mrv1652303202018592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    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
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0061884 (2-Methylpentane)

HMDB0061884
     RDKit          3D
2-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6218   -0.3185    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.4562   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.5194    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.2641   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.1314   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.2735   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -0.3978    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.1553    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.6566    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4717   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.2593   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.5546    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4513    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.4575   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.1607   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.4788    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.8335   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.9792   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2408    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.2663   -0.5263 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
Download

3D SDF for HMDB0061884 (2-Methylpentane)


  Mrv1652303202018592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    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
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
AFABGHUZZDYHJO-UHFFFAOYSA-N

> <FORMULA>
C6H14

> <MOLECULAR_WEIGHT>
86.1754

> <EXACT_MASS>
86.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.092983337871553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentane

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.973588324

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.355800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061884 (2-Methylpentane)

HMDB0061884
     RDKit          3D
2-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6218   -0.3185    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.4562   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.5194    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.2641   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.1314   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.2735   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -0.3978    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.1553    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.6566    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4717   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.2593   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.5546    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4513    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.4575   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.1607   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.4788    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.8335   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.9792   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2408    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.2663   -0.5263 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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PDB for HMDB0061884 (2-Methylpentane)

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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0061884 (2-Methylpentane)

COMPND    HMDB0061884
HETATM    1  C1  UNL     1       2.622  -0.319   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.368  -0.456  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.292   0.519   0.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.905   0.264  -0.564  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.420  -1.131  -0.448  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.995   1.273  -0.219  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.439  -0.398   1.816  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.294  -1.155   0.456  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.113   0.657   0.499  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.961  -1.472  -0.014  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.602  -0.259  -1.139  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.650   1.555   0.168  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.025   0.451   1.404  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.641   0.458  -1.623  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.429  -1.161  -0.915  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.512  -1.479   0.603  1.00  0.00           H  
HETATM   17  H11 UNL     1      -0.788  -1.833  -1.042  1.00  0.00           H  
HETATM   18  H12 UNL     1      -2.885   0.979  -0.801  1.00  0.00           H  
HETATM   19  H13 UNL     1      -2.194   1.241   0.861  1.00  0.00           H  
HETATM   20  H14 UNL     1      -1.595   2.266  -0.526  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18   19   20
END
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SMILES for HMDB0061884 (2-Methylpentane)

CCCC(C)C
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INCHI for HMDB0061884 (2-Methylpentane)

InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-pentaneHMDB
Chemical FormulaC6H14
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
IUPAC Name2-methylpentane
Traditional Name2-methylpentane
CAS Registry NumberNot Available
SMILES
CCCC(C)C
InChI Identifier
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyAFABGHUZZDYHJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.046 g/LALOGPS
logP3.6ALOGPS
logP2.97ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.36 m³·mol⁻¹ChemAxon
Polarizability12.09 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]+117.68231661259
DarkChem[M-H]-112.18631661259
DeepCCS[M+H]+128.92630932474
DeepCCS[M-H]-126.90830932474
DeepCCS[M-2H]-162.49730932474
DeepCCS[M+Na]+137.16930932474
AllCCS[M+H]+121.532859911
AllCCS[M+H-H2O]+117.132859911
AllCCS[M+NH4]+125.732859911
AllCCS[M+Na]+126.932859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-143.632859911

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, 2022.4.3 minutes32390414
Predicted by Siyang on May 30, 202218.1062 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2037.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid713.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid275.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid494.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid775.6 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 Acid756.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)353.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1426.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid532.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1577.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid526.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate659.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA577.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water73.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylpentaneCCCC(C)C564.9Standard polar33892256
2-MethylpentaneCCCC(C)C567.5Standard non polar33892256
2-MethylpentaneCCCC(C)C560.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-7bc39e385e8a00c54e562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-b52721b6aaea54e0c25b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized)splash10-0079-9000000000-07e07135ee1b1d90b27d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-7bc39e385e8a00c54e562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-b52721b6aaea54e0c25b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized)splash10-0079-9000000000-07e07135ee1b1d90b27d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1f5d8a858141c5b6c5612017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-189ad38b0543fed83cae2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-67d838285ba9330eb8d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOFsplash10-000i-9000000000-d6e00d121ed1ae4f18e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOFsplash10-05fu-9000000000-4611e5c3937b7b1ffcfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-c44d91f3b273433a39442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-0f4a73d2635297319f7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOFsplash10-014r-9000000000-7d2971280bc84409ba042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-2dd044301debb5ba5b0e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-0fe33a84bfabe1e7f11b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOFsplash10-000i-9000000000-f2bb7e3a68434cb561802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-05ebb72044f49246744a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOFsplash10-000f-9000000000-c84686a736aa274fb68c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOFsplash10-0006-9000000000-ce6d28855f667ea40e772021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing		 details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylpentane
METLIN IDNot Available
PubChem Compound7892
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. Brugnone F, Perbellini L, Grigolini L, Apostoli P: Solvent exposure in a shoe upper factory. II. Methylcyclopentane, 2-methylpentane, and 3-methylpentane concentration in alveolar and in environmental air and in blood. Int Arch Occup Environ Health. 1979 Jan 15;42(3-4):355-63. [PubMed:422277 ]
  2. Galvin JB, Bond G: 2-Methylpentane (isohexane). CAS# 107-83-5. J Toxicol Environ Health A. 1999 Sep 10-24;58(1-2):81-92. [PubMed:10537374 ]
  3. Wikipedia [Link]
  4. Helmut Springer, 'Process for dehydrating 2-methylpentane-2,4-diol.' U.S. Patent US20060058561, issued March 16, 2006. [Link]
  5. Werner Fuchs, Rolf Platz, Norbert Rieber, Andreas Scholz, 'Propylene oxide recovery by azeotropic distillation of methyl formate-2-methylpentane.' U.S. Patent US4014753, issued June, 1963. [Link]
  6. Kavsy D. Dastur, Robert A. Gorski, 'Methylpentane/CClF.sub.2 CH.sub.2 Cl azeotropic mixtures.' U.S. Patent US4055507, issued May, 1977. [Link]