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Showing metabocard for 3-Methylpentane (HMDB0061885)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:35 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0061885
Secondary Accession Numbers
  • HMDB61885
Metabolite Identification
Common Name3-Methylpentane
Description3-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Breathing large amounts of hexane causes numbness in the feet and hands, followed by muscle weakness in the feet and lower legs. 3-Methylpentane is possibly neutral. 3-Methylpentane is a potentially toxic compound. Inhalation of high concentrations produces first a state of mild euphoria, followed by somnolence with headaches and nausea.
Structure
Data?1563866243
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061885 (3-Methylpentane)


  Mrv1652303202019012D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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   -1.4289    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
    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061885 (3-Methylpentane)

HMDB0061885
     RDKit          3D
3-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0642    0.7916   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    0.2285    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.3082    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -1.4294   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.7592    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    0.1262   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.7952   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.8962   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1278   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.9565    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.6272    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.7755    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.0602   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.1237   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -2.0125   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    1.3180   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.4734    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.6002   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.4214    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.8858   -0.3004 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
  3  5  1  0
  5  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
  4 13  1  0
  4 14  1  0
  4 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 HMDB0061885 (3-Methylpentane)


  Mrv1652303202019012D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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   -1.4289    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
    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061885

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CC

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

> <INCHI_KEY>
PFEOZHBOMNWTJB-UHFFFAOYSA-N

> <FORMULA>
C6H14

> <MOLECULAR_WEIGHT>
86.1754

> <EXACT_MASS>
86.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017164929835634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentane

> <ALOGPS_LOGP>
3.98

> <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>
3-methylpentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061885 (3-Methylpentane)

HMDB0061885
     RDKit          3D
3-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0642    0.7916   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    0.2285    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.3082    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -1.4294   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.7592    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    0.1262   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.7952   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.8962   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1278   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.9565    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.6272    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.7755    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.0602   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.1237   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -2.0125   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    1.3180   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.4734    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.6002   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.4214    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.8858   -0.3004 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
  3  5  1  0
  5  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
  4 13  1  0
  4 14  1  0
  4 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 HMDB0061885 (3-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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   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  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   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    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0061885 (3-Methylpentane)

COMPND    HMDB0061885
HETATM    1  C1  UNL     1      -2.064   0.792  -0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.368   0.228   0.783  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.007  -0.308   0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.016  -1.429  -0.522  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.998   0.759   0.143  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.351   0.126  -0.135  1.00  0.00           C  
HETATM    7  H1  UNL     1      -1.672   1.795  -0.647  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.143   0.896  -0.180  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.979   0.128  -1.294  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.317   0.956   1.592  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.985  -0.627   1.162  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.365  -0.775   1.452  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.182  -1.060  -1.551  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.844  -2.124  -0.201  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.918  -2.013  -0.410  1.00  0.00           H  
HETATM   16  H10 UNL     1       0.712   1.318  -0.765  1.00  0.00           H  
HETATM   17  H11 UNL     1       1.164   1.473   0.974  1.00  0.00           H  
HETATM   18  H12 UNL     1       2.296  -0.600  -0.975  1.00  0.00           H  
HETATM   19  H13 UNL     1       2.650  -0.421   0.799  1.00  0.00           H  
HETATM   20  H14 UNL     1       3.122   0.886  -0.300  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6   18   19   20
END
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SMILES for HMDB0061885 (3-Methylpentane)

CCC(C)CC
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INCHI for HMDB0061885 (3-Methylpentane)

InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methyl-pentaneHMDB
Chemical FormulaC6H14
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
IUPAC Name3-methylpentane
Traditional Name3-methylpentane
CAS Registry NumberNot Available
SMILES
CCC(C)CC
InChI Identifier
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
InChI KeyPFEOZHBOMNWTJB-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
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP3.98ALOGPS
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
Polarizability12.02 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]+118.56131661259
DarkChem[M-H]-112.67731661259
DeepCCS[M+H]+129.55930932474
DeepCCS[M-H]-127.48530932474
DeepCCS[M-2H]-163.2230932474
DeepCCS[M+Na]+137.96130932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+118.132859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylpentaneCCC(C)CC567.3Standard polar33892256
3-MethylpentaneCCC(C)CC586.5Standard non polar33892256
3-MethylpentaneCCC(C)CC584.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-9000000000-6c96a5fdfe8ce4e77d242017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-ba2dfed9126ca7ea715d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-3060341393298519091f2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 20V, Positive-QTOFsplash10-000i-9000000000-3ee52b2087c592bcdbee2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 40V, Positive-QTOFsplash10-0ab9-9000000000-5a62157b5b53a2a73d4a2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-c44d91f3b273433a39442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-72fa4d8dca736350f1a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 40V, Negative-QTOFsplash10-00kr-9000000000-aedb669ea13e77cf74a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-2dd044301debb5ba5b0e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-85d388b4a3b345285ada2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 40V, Negative-QTOFsplash10-000i-9000000000-c536b9920e5efb2a572a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-e58a231aeb9c5777eb4e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 20V, Positive-QTOFsplash10-052r-9000000000-9c082c87c22921d21b172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentane 40V, Positive-QTOFsplash10-0a4l-9000000000-3fac9f5a185b1d631b982021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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 Link3-Methylpentane
METLIN IDNot Available
PubChem Compound7282
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: 3-Methylpentane. CAS# 96-14-0. J Toxicol Environ Health A. 1999 Sep 10-24;58(1-2):93-102. [PubMed:10537375 ]
  3. PRETI M: [Some aspects of the general pharmacology of 2,2-bis(carbamoyloxymethyl)-3-methylpentane (mebutamate)]. Arch Ital Sci Farmacol. 1961 Jul;11:216-24. [PubMed:14488675 ]
  4. Favaro G, Romani A, Ortica F: The complex photochromic behaviour of 5,6-benzo(2H)dimethylchromene in 3-methylpentane solution. Photochem Photobiol Sci. 2003 Oct;2(10):1032-7. [PubMed:14606759 ]
  5. Huang W, Shahriari S, Richert R: Dynamics of glass-forming liquids. X. Dielectric relaxation of 3-bromopentane as molecular probes in 3-methylpentane. J Chem Phys. 2005 Oct 22;123(16):164504. [PubMed:16268709 ]
  6. Iwanowski I, Leluk K, Rudowski M, Kaatze U: Critical dynamics of the binary system nitroethane/3-methylpentane: relaxation rate and scaling function. J Phys Chem A. 2006 Apr 6;110(13):4313-9. [PubMed:16571033 ]
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