Record Information
Version1.0
Creation date2010-04-08 22:11:06 UTC
Update date2019-11-26 03:09:33 UTC
Primary IDFDB014131
Secondary Accession Numbers
  • FDB006369
Chemical Information
FooDB Name5-Isopropyl-2-methylphenol acetate
Description5-Isopropyl-2-methylphenol acetate, also known as carvacryl acetate, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 5-Isopropyl-2-methylphenol acetate.
CAS Number6380-28-5
Structure
Thumb
Synonyms
SynonymSource
5-Isopropyl-2-methylphenol acetic acidGenerator
2-Methyl-5-(propan-2-yl)phenyl acetic acidHMDB
Carvacryl acetateHMDB
5-Isopropyl-2-methylphenol acetatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP3.63ALOGPS
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
Polarizability21.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O2
IUPAC name2-methyl-5-(propan-2-yl)phenyl acetate
InChI IdentifierInChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
InChI KeyOXZSUQJHKQOGOK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC(OC(C)=O)=C(C)C=C1
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 PointBp 245-248°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCarvacryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f76-3900000000-e5ceb89f8589de4e0102Spectrum
Predicted GC-MSCarvacryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c9ecc0ac409494c257ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1900000000-177d972dd8255501e9952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-4900000000-bdbaca653018846245372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0900000000-1f91c198965efa0752bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-2900000000-7a9d7f71baac8dba227c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053v-3900000000-d56210d6fcebfd7d18cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-97416ecf97cf32375c0b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-8aa7b12716d5cee6fb362021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-6900000000-f2fe51778a147e71c0262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-613fccfce80b4aab13732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-3900000000-693eb97782b5ec4f3ba62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9400000000-5900912f20c8caadc7142021-09-22View Spectrum
NMRNot Available
ChemSpider ID72946
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80792
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35447
CRC / DFC (Dictionary of Food Compounds) IDJRM60-H:JOD17-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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 / 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