Showing Compound Card for Dimethylbenzylcarbinyl acetate (CDB000593)

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Record Information
Version1.0
Created at2020-03-19 00:45:36 UTC
Updated at2020-12-07 19:07:33 UTC
CannabisDB IDCDB000593
Secondary Accession NumbersNot Available
Cannabis Compound 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
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-1-phenyl-2-propanyl acetic acidGenerator
1,1-Dimethyl-2-phenylethyl acetateHMDB, MeSH
2-Benzyl-2-propyl acetateHMDB
alpha, alpha-Dimethylphenethyl alcohol, acetateHMDB
alpha,alpha-Dimethylbenzeneethyl acetateHMDB
alpha,alpha-Dimethylphenethyl acetateHMDB
alpha,alpha-Dimethylphenethyl alcohol, acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetateHMDB
Benzyl dimethyl carbinyl acetateHMDB
Benzyldimethyl carbinyl acetateHMDB
Benzyldimethylcarbinol acetateHMDB
Benzyldimethylcarbinyl acetateHMDB
Benzylpropyl acetateHMDB
Dimethyl benzyl carbinyl acetateHMDB
Dimethylbenzyl carbinol acetateHMDB
Dimethylbenzylcarbinol acetateHMDB
Dimethylbenzylcarbinyl acetateHMDB
DmbcaHMDB
FEMA 2392HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetateHMDB
2-Methyl-1-phenylpropan-2-yl acetic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.25
Monoisotopic Molecular Weight192.115
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
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point30 °CNot 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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDimethylbenzylcarbinyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-c6be4e527c151768a762Spectrum
GC-MSDimethylbenzylcarbinyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-c6be4e527c151768a762Spectrum
Predicted GC-MSDimethylbenzylcarbinyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-a05af9c39e3f959a86d1Spectrum
Predicted GC-MSDimethylbenzylcarbinyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDimethylbenzylcarbinyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-1900000000-8dec432a03f9da37b2ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f0e32a78a21e1267ee6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-8900000000-18b0247e83964172d1bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-04e50c98d875c683d52d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4m-6900000000-6eb837be778450a800b42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9600000000-9d8da1cf02d2287bbc5d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-7900000000-e75cfbac0704b4dc99cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-b83bc41b325a854885752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-0a8ffdb7b2e2c25ce3492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-6b1489f428ddfe27f3f02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-229a8b0bb3a62d4faa642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-346bf71856763b22581e2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
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
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]