Record Information
Version1.0
Creation date2010-04-08 22:05:04 UTC
Update date2018-01-25 19:28:38 UTC
Primary IDFDB001674
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-alpha-Curcumene
Description1-[(2R)-hex-5-en-2-yl]-4-methylbenzene is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring.
CAS Number4176-17-4
Structure
Thumb
Synonyms
SynonymSource
(-)-alpha-Curcumenemanual
(-)-ar-Curcumenemanual
(-)-Curcumenemanual
(R)-(-)-alpha-Curcumenemanual
(R)-(-)-Curcumenemanual
(R)-Curcumenemanual
2-Heptene, 2-methyl-6-p-tolyl-, (R)-(-)- (8CI)manual
L-alpha-curcumenebiospider
l-ar-Curcumenemanual
Predicted Properties
PropertyValueSource
Water Solubility0.00091 g/LALOGPS
logP5.33ALOGPS
logP4.76ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.14 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18
IUPAC name1-[(2S)-hex-5-en-2-yl]-4-methylbenzene
InChI IdentifierInChI=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 KeyHAJCPKILGSUXNO-LBPRGKRZSA-N
Isomeric SMILESC[C@@H](CCC=C)C1=CC=C(C)C=C1
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
Classification
Description belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-7b77decc25fba7e466f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057i-5900000000-e94d4ba6885bf71583b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9500000000-7da5a2a3372666b24041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3cecac5d1bb95a4c789aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-8ed2dbebceee85a4c670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0awc-4900000000-e1503e67d3cca9a8507aView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJXZ20-Y:JXZ21-Z
EAFUS IDNot Available
Dr. Duke IDL-ALPHA-CURCUMENE
BIGG IDNot Available
KNApSAcK IDC00011617
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.