BETA-CARYOPHYLLENE OXIDE (CHEM005042)

Record Information
Version1.0
Creation Date2016-05-19 01:57:35 UTC
Update Date2026-05-14 20:14:23 UTC
Accession NumberCHEM005042
Identification
Common NameBETA-CARYOPHYLLENE OXIDE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Caryophyllene oxideKegg
beta-Caryophyllene oxideMeSH
(-)-Caryophyllene oxidePhytoBank
(-)-EpoxydihydrocaryophyllenePhytoBank
(-)-beta-Caryophyllene epoxidePhytoBank
(-)-β-Caryophyllene epoxidePhytoBank
(-)-beta-Caryophyllene oxidePhytoBank
(-)-β-Caryophyllene oxidePhytoBank
4beta,5alpha-EpoxycaryophyllenePhytoBank
4β,5α-EpoxycaryophyllenePhytoBank
6,7-Epoxy-3(15)-caryophyllenePhytoBank
Caryophyllene 4beta,5alpha-epoxidePhytoBank
Caryophyllene 4β,5α-epoxidePhytoBank
Caryophyllene 4beta,5alpha-oxidePhytoBank
Caryophyllene 4β,5α-oxidePhytoBank
Caryophyllene epoxidePhytoBank
trans-Caryophyllene oxidePhytoBank
beta-Caryophyllene epoxidePhytoBank
β-Caryophyllene epoxidePhytoBank
β-Caryophyllene oxidePhytoBank
beta-Caryophyllene-4beta,5alpha-epoxidePhytoBank
beta-Caryophyllene-4β,5α-epoxidePhytoBank
4,5-Caryophyllene oxidePhytoBank
Chemical FormulaC15H24O
Average Molecular Mass220.356 g/mol
Monoisotopic Mass220.183 g/mol
CAS Registry Number1139-30-6
IUPAC Name(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane
Traditional Name(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane
SMILES[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2
InChI IdentifierInChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
InChI KeyNVEQFIOZRFFVFW-RGCMKSIDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Caryophyllane sesquiterpenoid
  • Sesquiterpenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP3.49ALOGPS
logP3.62ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.21 m³·mol⁻¹ChemAxon
Polarizability26.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00012483
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID1742210
Kegg Compound IDC16908
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References