Cannabis Compound Database: Showing Compound Card for 2-Methylpentane (CDB000514)

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Show more...Show more...

Record Information

Version

1.0

Created at

2020-03-19 00:41:10 UTC

Updated at

2020-12-07 19:07:29 UTC

CannabisDB ID

CDB000514

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

2-Methylpentane

Description

2-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. It is a structural isomer of hexane composed of a methyl group bonded to the second carbon atom in a pentane chain. 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. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-pentane	HMDB

Chemical Formula

C₆H₁₄

Average Molecular Weight

86.18

Monoisotopic Molecular Weight

86.1096

IUPAC Name

2-methylpentane

Traditional Name

2-methylpentane

CAS Registry Number

Not Available

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

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect:

Health condition:

Musculoskeletal and connective tissue disorders:

Muscle weakness

Gastrointestinal disorders:

Nausea

Ingestion

Biological location:

Biofluid and excreta:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.6	ALOGPS
logP	2.97	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.36 m³·mol⁻¹	ChemAxon
Polarizability	12.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-189ad38b0543fed83cae	2014-09-20	View Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-7bc39e385e8a00c54e56	Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b52721b6aaea54e0c25b	Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0079-9000000000-07e07135ee1b1d90b27d	Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-7bc39e385e8a00c54e56	Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b52721b6aaea54e0c25b	Spectrum
GC-MS	2-Methylpentane, non-derivatized, GC-MS Spectrum	splash10-0079-9000000000-07e07135ee1b1d90b27d	Spectrum
Predicted GC-MS	2-Methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-1f5d8a858141c5b6c561	Spectrum
Predicted GC-MS	2-Methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-67d838285ba9330eb8d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-d6e00d121ed1ae4f18e2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-4611e5c3937b7b1ffcfa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-c44d91f3b273433a3944	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-0f4a73d2635297319f7b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9000000000-7d2971280bc84409ba04	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-2dd044301debb5ba5b0e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-0fe33a84bfabe1e7f11b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-f2bb7e3a68434cb56180	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-05ebb72044f49246744a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9000000000-c84686a736aa274fb68c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ce6d28855f667ea40e77	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0061884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Methylpentane

METLIN ID

Not Available

PubChem Compound

7892

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for 2-Methylpentane (CDB000514)

Structure for CDB000514 (2-Methylpentane)