Milk Composition Database: Showing metabocard for 1-Octene (BMDB0032449)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:12 UTC

Update Date

2020-06-04 19:01:25 UTC

MCDB ID

BMDB0032449

Secondary Accession Numbers

BMDB32449

Metabolite Identification

Common Name

1-Octene

Description

1-Octene, also known as alpha-octylene or 1-caprylene, 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. 1-Octene exists as a solid, possibly soluble (in water), and possibly neutral molecule.

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 Weight

112.2126

Monoisotopic Molecular Weight

112.125200512

IUPAC Name

oct-1-ene

Traditional Name

1-octene

CAS Registry Number

111-66-0

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 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-101.7 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0041 mg/mL at 25 °C	Not Available
LogP	4.57	Not Available

Predicted Properties

Property	Value	Source
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	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-9c549655d7559b3ec197	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-0d12e31b62f696bdc7ed	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-6cb6889208c6913b8488	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0c00-9200000000-aaad45069e2199eb6947	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-9c549655d7559b3ec197	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-0d12e31b62f696bdc7ed	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-6cb6889208c6913b8488	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0c00-9200000000-aaad45069e2199eb6947	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-7544d6eebadc419351ae	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-0eb230ebf10cb2595ac0	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-c2075a6f5b17ab273f9b	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8da8443eabbf50f68140	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-df948f7a26d67bf2b3ed	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-e7cdc2777fa6109edfb1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9300000000-1321f6bb3fc6c4e0e688	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-11928ed622f3341a1add	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-11928ed622f3341a1add	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-fe9561358d52ebac147b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-6f7a19fa3f06790721a6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-36005b3acef8840900da	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a9ede34179393fd454f2	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.012 +/- 0.00633 uM	PMID: 12463694	details
Detected and Quantified	0.0071 +/- 0.00202 uM	PMID: 12463694	details
Detected and Quantified	0.01 +/- 0.0034 uM	PMID: 12463694	details

External Links

HMDB ID

HMDB0032449

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009958

KNApSAcK ID

C00054006

Chemspider ID

7833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Octene

METLIN ID

Not Available

PubChem Compound

8125

PDB ID

Not Available

ChEBI ID

46708

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]

Showing metabocard for 1-Octene (BMDB0032449)

Structure for BMDB0032449 (1-Octene)