Showing Compound (-)-alpha-Curcumene (FDB001674)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:04 UTC

Update date

2025-11-18 22:32:28 UTC

Primary ID

FDB001674

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(-)-alpha-Curcumene

Description

(-)-alpha-Curcumene, also known as (R)-curcumene or L-α-curcumene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units (-)-alpha-Curcumene is possibly neutral.

CAS Number

4176-17-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(R)-(-)-alpha-Curcumene	ChEBI
(R)-(-)-Curcumene	ChEBI
(R)-Curcumene	ChEBI
4-[(1R)-1,5-Dimethylhex-4-enyl]-1-methylbenzene	ChEBI
L-alpha-Curcumene	ChEBI
(R)-1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene	Kegg
(R)-(-)-a-Curcumene	Generator
(R)-(-)-Α-curcumene	Generator
L-a-Curcumene	Generator
L-Α-curcumene	Generator
(-)-a-Curcumene	Generator
(-)-Α-curcumene	Generator
(R)-Isomer OF alpha-curcumene	HMDB
1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene	HMDB
2-Methyl-6-p-tolyl-2-heptene	HMDB
alpha-Curcumene	HMDB
(S)-Isomer OF alpha-curcumene	HMDB
Ar-curcumene	HMDB
(-)-alpha-Curcumene	manual
(-)-ar-Curcumene	manual
(-)-Curcumene	manual
2-Heptene, 2-methyl-6-p-tolyl-, (R)-(-)- (8CI)	manual
L-alpha-curcumene	biospider
l-ar-Curcumene	manual

Predicted Properties

Property	Value	Source
Water Solubility	0.00099 g/L	ALOGPS
logP	6.15	ALOGPS
logP	5.39	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.09 m³·mol⁻¹	ChemAxon
Polarizability	25.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H18

IUPAC name

1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene

InChI Identifier

InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1

InChI Key

HAJCPKILGSUXNO-LBPRGKRZSA-N

Isomeric SMILES

C[C@@H](CCC=C)C1=CC=C(C)C=C1

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

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
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alpha-curcumene (CHEBI:10225 )
Bisabolane sesquiterpenoids (C09649 )
Sesquiterpenoids (C15) (C09649 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Cubebene-alpha, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-4900000000-75e61317c346feecec2e	Spectrum
Predicted GC-MS	Cubebene-alpha, 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	splash10-0udi-0290000000-9e5665300d38ccc6c380	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-100r-9840000000-d684318a257bbd05693f	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9400000000-671ed7e91a8152a3dedd	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-49907b25f88bc4223ff5	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-78accdf5fb04e051742c	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldr-3910000000-0e04f561e347dce60ba2	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-7910000000-070594523adb5fcf2590	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9300000000-875e64f2a9577f75db09	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-8fa08e9b4d33a2cfb93e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0290000000-a1f573a51214364e1f18	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-6900000000-b097197b38fa1f21c6f1	2021-09-24	View Spectrum