2-Methylpent-1-ene (CED0035655)

Record Information

Version

1.0

Creation Date

2016-05-22 07:13:50 UTC

Update Date

2026-08-23 05:42:50 UTC

Accession Number

CHEM020568

Identification

Common Name

2-Methylpent-1-ene

Class

Small Molecule

Description

2-Methylpent-1-ene is an organic compound with the formula C7H14 and an average molecular weight of 98.19 g/mol. 2-Methylpent-1-ene belongs to the branched unsaturated hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This compound is found in or released from seven recorded sources. Within the category of food, food processing and cookware, it is associated with fermentation processes for beer. Additionally, it is linked to electrical and electronic equipment, specifically including electric hearing aids, electric switches, line transmission systems, microphones, and radio transmission systems, among one other source.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl hexene	MeSH
2-Methyl-1-hexene	MeSH

Chemical Formula

C₇H₁₄

Average Molecular Mass

98.189 g/mol

Monoisotopic Mass

98.110 g/mol

CAS Registry Number

763-29-1

IUPAC Name

2-methylhex-1-ene

Traditional Name

2-methyl-1-hexene

SMILES

CCCCC(C)=C

InChI Identifier

InChI=1S/C7H14/c1-4-5-6-7(2)3/h2,4-6H2,1,3H3

InChI Key

IRUDSQHLKGNCGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.07	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.73 m³·mol⁻¹	ChemAxon
Polarizability	13.33 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-b544c63c1a2f0617ebe0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-0d588275ba9256931150	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-becfa27f15af87dcd124	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-4a4201d8b7f529fb9d9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-feb4cbadc4ba2f7574b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053s-9000000000-9caded6b5f83aaaaa3b4	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5351.0	Log mg/kg	[3000:9500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	67.0282
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	90.2272
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	20.1629
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	96.4552
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	11.2881
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	6.92858
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	23.1212
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	344.638
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	2.25763
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	458.532
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	25.1453
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	14.6357
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	453.705
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	167.454
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	3.65891
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	436.656
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	452.304
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	16.1926
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	8.95266
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit beta-2	P47870	Humans	Predicted (SEA)	4.98235
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	855.096
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	142.775
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1462.4
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	10.6653
Click to view 3D structure	Inhibin alpha chain	P05111	Humans	Predicted (SEA)	10.1982