ContaminantDB: 1-OCTENE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:19:57 UTC

Update Date

2016-11-09 01:09:50 UTC

Accession Number

CHEM006965

Identification

Common Name

1-OCTENE

Class

Small Molecule

Description

An octene with an unsaturation C-1.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-C8H16	ChEBI
1-Caprylene	ChEBI
alpha-Octene	ChEBI
alpha-Octylene	ChEBI
Caprylene	ChEBI
N-1-Octene	ChEBI
a-Octene	Generator
Α-octene	Generator
a-Octylene	Generator
Α-octylene	Generator
1-Octylene	HMDB
Alkenes, C7-9, C8-rich	HMDB
alpha Olefins (petroleum), (C8-C9) cut	HMDB
C8-9 alpha-Alkenes	HMDB
Neodene 8	HMDB
Oct-1-ene	HMDB
Octene (petroleum)	HMDB
OCTENE-1	HMDB
Octylene	HMDB
1-Octene	ChEBI

Chemical Formula

C₈H₁₆

Average Molecular Mass

112.213 g/mol

Monoisotopic Mass

112.125 g/mol

CAS Registry Number

111-66-0

IUPAC Name

oct-1-ene

Traditional Name

1-octene

SMILES

CCCCCCC=C

InChI Identifier

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

InChI Key

KWKAKUADMBZCLK-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

octene (CHEBI:46708 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0064 g/L	ALOGPS
logP	4.61	ALOGPS
logP	3.72	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	5	ChemAxon
Refractivity	38.65 m³·mol⁻¹	ChemAxon
Polarizability	15.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-9c549655d7559b3ec197	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-0d12e31b62f696bdc7ed	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-6cb6889208c6913b8488	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0c00-9200000000-aaad45069e2199eb6947	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-9c549655d7559b3ec197	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-0d12e31b62f696bdc7ed	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-6cb6889208c6913b8488	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0c00-9200000000-aaad45069e2199eb6947	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-7544d6eebadc419351ae	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-0eb230ebf10cb2595ac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-c2075a6f5b17ab273f9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8da8443eabbf50f68140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-df948f7a26d67bf2b3ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-e7cdc2777fa6109edfb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9300000000-1321f6bb3fc6c4e0e688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-11928ed622f3341a1add	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-11928ed622f3341a1add	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-fe9561358d52ebac147b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-6f7a19fa3f06790721a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-36005b3acef8840900da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a9ede34179393fd454f2	Spectrum