Isooctene (CED0036960)

Record Information

Version

1.0

Creation Date

2016-05-19 05:05:02 UTC

Update Date

2026-08-24 16:34:31 UTC

Accession Number

CHEM015805

Identification

Common Name

Isooctene

Class

Small Molecule

Description

Isooctene is an organic compound with the chemical formula C8H16 and an average molecular weight of 112.22 g/mol. Isooctene belongs to the unsaturated aliphatic hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This substance is found in or released from three recorded sources. In the context of food, food processing, and cookware, it is associated with fermentation processes for beer. Additionally, it is linked to electrical and electronic equipment, specifically power cables and fixed capacitors and their manufacture.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₆

Average Molecular Mass

112.216 g/mol

Monoisotopic Mass

112.125 g/mol

CAS Registry Number

11071-47-9

IUPAC Name

6-methylhept-1-ene

Traditional Name

6-methyl-1-heptene

SMILES

CC(C)CCCC=C

InChI Identifier

InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3

InChI Key

DFVOXRAAHOJJBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

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	0.0074 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.56	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.6 m³·mol⁻¹	ChemAxon
Polarizability	15.23 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 GC-MS	Predicted GC-MS Spectrum	splash10-0006-9000000000-bb03f0c606280169a20f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-5c0494bf647cf45a394f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-c53637a970018dd34727	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07bb-9200000000-74e8f04658fe56429950	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-d2b9712de1884825aa02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-9600000000-f40537637925e44911ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-96f5311ee3979f9a3b8e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abc-9000000000-15794e7b850298ce7dcf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-afb84eac1bf42d840038	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-9345df2fe4a8658319da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-11928ed622f3341a1add	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-11928ed622f3341a1add	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9000000000-173eef7127a1ab5897ee	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
5105.0	Log mg/kg	[2900:9100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
644	Hook Or Eye Fasteners	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	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	3974.83
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	6885.76
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	5088.07
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7290.81
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	7135.89
Click to view 3D structure	Lanosterol synthase	P48449	Humans	Predicted (SEA)	456.43
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	5945.89
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	7183.61
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	6653.54
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	3577.33
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	P0A8V2	Escherichia coli (strain K12)	Predicted (SEA)	195.324
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7555.73
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	P9WQP7	Mycobacterium tuberculosis	Predicted (SEA)	119.576
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	0.311397
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	20.2408
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	1935.18
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	1309.74
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	1202.61
Click to view 3D structure	PH domain leucine-rich repeat-containing protein phosphatase 1	O60346	Humans	Predicted (SEA)	11.5995
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	2.95827
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	308.439
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	31.9182
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	2199.47
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q9BQT8	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Macrophage scavenger receptor types I and II	P21757	Humans	Predicted (SEA)	22.6541