Showing Compound alpha-Camphorene (FDB015806)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:04 UTC

Update date

2019-11-26 03:12:15 UTC

Primary ID

FDB015806

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Camphorene

Description

alpha-Camphorene, also known as α-camphorene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on alpha-Camphorene.

CAS Number

532-87-6

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
a-Camphorene	Generator
Α-camphorene	Generator
4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 9ci	HMDB
Dimyrcene	HMDB
P-Camphorene	HMDB
Paracamphorene	HMDB
4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)cyclohexene, 9CI	db_source
Alpha-camphorene	biospider
p-Camphorene	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	6.95	ALOGPS
logP	6.54	ChemAxon
logS	-5.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.09 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H32

IUPAC name

4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene

InChI Identifier

InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3

InChI Key

GJYJYFHBOBUTBY-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC(=C)C1CCC(CCC=C(C)C)=CC1

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

Classification

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	Not Available
Boiling Point	Bp0.03 110°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Camphorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zg0-5980000000-7e05722a2898ef107962	Spectrum
Predicted GC-MS	alpha-Camphorene, 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	splash10-00di-0290000000-75a659bd91e4593879f0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-2890000000-a669b5091f56757c275b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-6980000000-f779be615d8384ba5b57	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-b3e094509f27132bfd7a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-a35ee9d0e3d2530acf4f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-1890000000-93b79ff470cc0cdfb1f8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-4c81b77566a3712a2980	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-b3cccd047b7909946160	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-1980000000-93cd936db6a16fe02b2d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3690000000-e224ad91672185fea3b8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9640000000-6ec0fc961231e302c667	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9700000000-605520689735640934a5	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

91936

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

101750

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36852

CRC / DFC (Dictionary of Food Compounds) ID

KJL53-J:KJL53-J

EAFUS ID

Not Available

Dr. Duke ID

ALPHA-CAMPHORENE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1021081

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
low	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
diterpene	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.