Record Information
Version1.0
Creation date2010-04-08 22:11:28 UTC
Update date2019-11-26 03:10:46 UTC
Primary IDFDB014796
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Isopropyl-5-methylphenol acetate
Description2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.
CAS Number528-79-0
Structure
Thumb
Synonyms
SynonymSource
2-Isopropyl-5-methylphenol acetic acidGenerator
2-Isopropyl-5-methylphenyl acetatebiospider
Acetyl thymolbiospider
Acetylthymolbiospider
O-acetylthymolbiospider
Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetatebiospider
Phenol, 5-methyl-2-(1-methylethyl)-, acetatebiospider
Thimyl acetatebiospider
Thymol acetatebiospider
Thymol, acetatebiospider
Thymyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP3.57ALOGPS
logP3.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability21.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name5-methyl-2-(propan-2-yl)phenyl acetate
InChI IdentifierInChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChI KeyWFMIUXMJJBBOGJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(C)C=C1OC(C)=O
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
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
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenol ester
  • Cumene
  • Phenylpropane
  • Phenoxy compound
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 245 oCDFC
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 KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-d06e6d5a1d1607ff6781JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1900000000-877ff86a2536ca047238JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3900000000-eea389b7b2bb015b2c72JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0900000000-10ca9210ff1ef9156ef3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-2900000000-3415eac2b74f1faf6c85JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-3900000000-dd1c83d1da61b16e0fd0JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC09909
Pubchem Compound ID68252
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJVX23-D:JVX24-E
EAFUS IDNot Available
Dr. Duke IDTHYMYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00003065
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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 / Bioactivities
DescriptorIDDefinitionReference
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
carminativeDUKE
counterirritantDUKE
irritantDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
rubefacientDUKE
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.