Showing Compound Card for 3-Methylpentane (CDB000532)

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Record Information
Version1.0
Created at2020-03-19 00:42:10 UTC
Updated at2020-12-07 19:07:30 UTC
CannabisDB IDCDB000532
Secondary Accession NumbersNot Available
Cannabis Compound 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. 3-Methylpentane is a branched chain alkane with the molecular formula C6H14. It is a structural isomer of hexane composed of a methyl group bonded to the third carbon atom in a pentane chain. It is of similar structure to the isomeric 2-methylpentane, which has the methyl group located on the second carbon of the pentane chain. 3-Methylpentane is possibly neutral. 3-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. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Methyl-pentaneHMDB
Chemical FormulaC6H14
Average Molecular Weight86.18
Monoisotopic Molecular Weight86.1096
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 effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-ba2dfed9126ca7ea715d2014-09-20View Spectrum
Predicted GC-MS3-Methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adi-9000000000-6c96a5fdfe8ce4e77d24Spectrum
Predicted GC-MS3-Methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-3060341393298519091f2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-3ee52b2087c592bcdbee2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-5a62157b5b53a2a73d4a2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-c44d91f3b273433a39442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-72fa4d8dca736350f1a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9000000000-aedb669ea13e77cf74a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2dd044301debb5ba5b0e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-85d388b4a3b345285ada2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-c536b9920e5efb2a572a2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-e58a231aeb9c5777eb4e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-9c082c87c22921d21b172021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-3fac9f5a185b1d631b982021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061885
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General ReferencesNot Available