THYME OIL (THYMUS VULGARIS L. AND T. ZYGIS VAR. GRACILIS BOISS.) (CHEM007673)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:54 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007673
Identification
Common NameTHYME OIL (THYMUS VULGARIS L. AND T. ZYGIS VAR. GRACILIS BOISS.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC50H82O4
Average Molecular Mass747.202 g/mol
Monoisotopic Mass746.621 g/mol
CAS Registry Number8007-46-3
IUPAC Name1-methyl-4-(propan-2-yl)benzene; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol; 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol; 3,7-dimethylocta-1,6-dien-3-ol; 5-methyl-2-(propan-2-yl)phenol
Traditional Namecymene; linalool, (+-)-; sabinene hydrate; terpineol; thymol
SMILESCC(C)C1=CC=C(C)C=C1.CC(C)C1=C(O)C=C(C)C=C1.CC(C)C12CC1C(C)(O)CC2.CC(C)=CCCC(C)(O)C=C.CC1=CCC(CC1)C(C)(C)O
InChI IdentifierInChI=1S/2C10H18O.C10H14O.C10H18O.C10H14/c1-7(2)10-5-4-9(3,11)8(10)6-10;1-8-4-6-9(7-5-8)10(2,3)11;1-7(2)9-5-4-8(3)6-10(9)11;1-5-10(4,11)8-6-7-9(2)3;1-8(2)10-6-4-9(3)5-7-10/h7-8,11H,4-6H2,1-3H3;4,9,11H,5-7H2,1-3H3;4-7,11H,1-3H3;5,7,11H,1,6,8H2,2-4H3;4-8H,1-3H3
InChI KeyVOHUWOUGEDDNDQ-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Cumene
  • Phenylpropane
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility1.56 g/LALOGPS
logP3.17ALOGPS
logP1.89ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.13ChemAxon
pKa (Strongest Basic)-0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity45.55 m³·mol⁻¹ChemAxon
Polarizability18.65 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-7db2a05d85ba3276d4f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-7db2a05d85ba3276d4f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-7db2a05d85ba3276d4f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000900-e81eb826bcb448539927Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000900-e81eb826bcb448539927Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000000900-e81eb826bcb448539927Spectrum
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
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850745
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available