Record Information
Version1.0
Creation date2010-04-08 22:04:58 UTC
Update date2018-05-29 00:33:03 UTC
Primary IDFDB001465
Secondary Accession Numbers
  • FDB009953
Chemical Information
FooDB Nametrans-beta-Ocimene
DescriptionConstituent of the pheromones of Anastrepha suspensa, Euploea tulliolus koxinga and Labidus subspecies [CCD] Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odor. It is used in perfumery. trans-beta-Ocimene is found in many foods, some of which are fig, cornmint, tarragon, and hyssop.
CAS Number3779-61-1
Structure
Thumb
Synonyms
SynonymSource
(e)-3,7-Dimethylocta-1,3,6-trieneChEBI
3,7-Dimethyl-1,3E,6-octatrieneChEBI
trans-3,7-Dimethylocta-1,3,6-trieneChEBI
trans-beta-OcimeneChEBI
beta-OcimeneKegg
trans-b-OcimeneGenerator
trans-Β-ocimeneGenerator
b-OcimeneGenerator
Β-ocimeneGenerator
(3E)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(3E)-3,7-Dimethylocta-1,3,6-trieneHMDB
(e)-3,7-DimethyloctatrieneHMDB
(e)-beta -OcimeneHMDB
(e)-beta-OcimeneHMDB
(e)-OcimeneHMDB
3,7-Dimethyl-(e)-1,3,6-octatrieneHMDB
3,7-Dimethyl-(e)-octatrieneHMDB
beta -(e)-OcimeneHMDB
beta -trans-OcimeneHMDB
beta-trans-OcimeneHMDB
e-3,7-Dimethyl-1,3,6-octatrieneHMDB
e-beta-OcimeneHMDB
trans-3,7-Dimethyl-1,3,6-octatrieneHMDB
trans-beta -OcimeneHMDB
trans-OcimeneHMDB
(e)-b-OcimeneGenerator
(e)-Β-ocimeneGenerator
(E)-3,7-Dimethylocta-1,3,6-trienebiospider
(E)-beta-Ocimenebiospider
(e)-β-ocimeneGenerator
β-(E)-Ocimenebiospider
β-trans-Ocimenebiospider
3,7-Dimethyl-1,3e,6-octatrieneChEBI
E-3,7-Dimethyl-1,3,6-octatrienebiospider
E-beta-Ocimenebiospider
trans-β-ocimeneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP4.3ALOGPS
logP3.48ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.45 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16
IUPAC name(3E)-3,7-dimethylocta-1,3,6-triene
InChI IdentifierInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
InChI KeyIHPKGUQCSIINRJ-CSKARUKUSA-N
Isomeric SMILESCC(C)=CC\C=C(/C)C=C
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
Classification
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%CCD
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 Data[neutral]?max232 (?27600) ( EtOH)CCD
DensityNot Available
Refractive Indexn 20D 1.4893CCD
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID4444881
ChEMBL IDCHEMBL2228374
KEGG Compound IDC09873
Pubchem Compound ID5281553
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30089
CRC / DFC (Dictionary of Food Compounds) IDJVH11-W:JVH12-X
EAFUS IDNot Available
Dr. Duke ID(E)-BETA-OCIMENE|TRANS-BETA-OCIMENE|TRANS-OCIMENE
BIGG IDNot Available
KNApSAcK IDC00000862
HET IDNot Available
Flavornet ID3779-61-1
GoodScent IDrw1423741
SuperScent IDNot Available
Wikipedia IDOcimene
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSJVH12-X:JVH12-X
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.