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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
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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
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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

$$$$
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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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ]
  7. Iwanowski I, Mirzaev SZ, Kaatze U: Relaxation rate and scaling function of the critical system 3-methylpentane-nitroethane-cyclohexane. J Chem Phys. 2008 Aug 14;129(6):064516. doi: 10.1063/1.2965521. [PubMed:18715094 ]
  8. Wikipedia [Link]
  9. Helmut Heinrich BUSCHMANN, Joerg HOLENZ, 'Process for Preparing Substituted 3-(1-amino-2-methylpentane-3-yl)phenyl Compounds.' U.S. Patent US20110306793, issued December 15, 2011. [Link]
  10. Werner Aquila, Walter Himmele, Werner Fliege, Hardo Siegel, 'Production of 3-methylpentane-1,5-diol.' U.S. Patent US3966827, issued January, 1971. [Link]