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Record Information
Version2.0
Created at2022-03-10 18:58:35 UTC
Updated at2022-03-10 22:20:33 UTC
NP-MRD IDNP0045136
Secondary Accession NumbersNone
Natural Product Identification
Common NameDimethylbenzylcarbinyl acetate
DescriptionDimethylbenzylcarbinyl acetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Dimethylbenzylcarbinyl acetate appears as a white to pale yellow crystalline solid. It is a sweet, berry, and floral tasting compound and it is used as a flavouring agent. It also has a floral, jasmine and rose-like odour and it is used in perfumery. Dimethylbenzylcarbinyl acetate has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ).
Structure
Thumb
Synonyms
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name2-methyl-1-phenylpropan-2-yl acetate
Traditional Name2-methyl-1-phenylpropan-2-yl acetate
CAS Registry Number151-05-3
SMILES
CC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI KeyFLUWAIIVLCVEKF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaNULL
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.4ALOGPS
logP2.63ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031571
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008188
KNApSAcK IDNot Available
Chemspider ID8673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9024
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References