Showing Compound (-)-alpha-Carene (FDB013714)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:52 UTC

Update date

2019-11-26 03:08:54 UTC

Primary ID

FDB013714

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(-)-alpha-Carene

Description

(+)-alpha-Carene, also known as car-3-ene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-alpha-carene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-alpha-Carene.

CAS Number

20296-50-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(+)-3-Carene	HMDB
(+)-a-Carene	Generator
(+)-Car-3-ene	HMDB
(+)-Carene	HMDB
(+)-delta(3)-Carene	HMDB
(+)-Delta3-Carene	HMDB
(+)-Α-carene	Generator
(-)-3-Carene	ChEBI
(-)-a-Carene	Generator
(-)-alpha-Carene	ChEBI

Showing 1 to 10 of 35 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.64	ALOGPS
logP	2.8	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.72 m³·mol⁻¹	ChemAxon
Polarizability	17.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H16

IUPAC name

(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

InChI Identifier

InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1

InChI Key

BQOFWKZOCNGFEC-DTWKUNHWSA-N

Isomeric SMILES

CC1=CC[C@H]2[C@@H](C1)C2(C)C

Average Molecular Weight

136.234

Monoisotopic Molecular Weight

136.125200512

Classification

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Carane monoterpenoid
Bicyclic monoterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

car-3-ene (CHEBI:3381 )
Bicyclic monoterpenoids (C09839 )
Cyclic monoterpenes (C09839 )
Bicyclic monoterpenoids (LMPR0102120015 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	Not Available
Optical Rotation	[a]30D -5.72	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9300000000-a505a9a11252962b37df	Spectrum
Predicted GC-MS	(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(+)-alpha-Carene, 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	splash10-000i-1900000000-93884a7af1a76cc32a08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-7900000000-793bb2d6aa3f8db90238	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-45344477a214e42d9a5a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8300012f152492652acb	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-0dd9abe352dcea413247	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5900000000-9755ad0ed06110c05ee3	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-0900000000-fe6e7a79de7a2082a2e3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-9100000000-5b935d0acf76a97f7647	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000y-9000000000-13543cbeb4a02cf4c7e6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7c-9000000000-269ecd399ee71893e743	2021-09-24	View Spectrum