Showing Compound Card for 1-(3-methylphenyl)- ethanone (CDB000779)

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Record Information
Version1.0
Created at2020-03-19 00:56:37 UTC
Updated at2020-11-18 16:35:30 UTC
CannabisDB IDCDB000779
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-(3-methylphenyl)- ethanone
Description1-(3-methylphenyl)-ethanone, 3'-Methylacetophenone or m-Methylacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3'-Methylacetophenone is a neutral, hydrophobic molecule that is not soluble in water. It has been identified in cannabis (PMID: 26657499 ), the essential oil of pine cones from Pinus armandii (Armand pine) (1.02% relative to total oil constituents) (DOI: 10.5897/JMPR10.217), black and red rice bran (PMID: 19202314 ) and Radix bupleuri (a traditional Chinese medical plant) (DOI: 10.1007/s10337-011-2082-7). 3'-Methylacetophenone is also found in black pepper and black pepper oil.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10O
Average Molecular Weight134.18
Monoisotopic Molecular Weight134.0732
IUPAC Name1-(3-methylphenyl)ethan-1-one
Traditional NameM-methylacetophenone
CAS Registry Number585-74-0
SMILES
CC(=O)C1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
InChI KeyFSPSELPMWGWDRY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.08ALOGPS
logP2.04ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.13ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, GC-MS Spectrumsplash10-014l-9500000000-f41b64d8b52865da17a7Spectrum
GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, GC-MS Spectrumsplash10-014l-9500000000-f84759bf57ca8e059fc2Spectrum
GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, GC-MS Spectrumsplash10-014l-9500000000-f41b64d8b52865da17a7Spectrum
GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, GC-MS Spectrumsplash10-014l-9500000000-f84759bf57ca8e059fc2Spectrum
Predicted GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-015c-9700000000-f8d48ca22f84a4f27320Spectrum
Predicted GC-MS1-(3-methylphenyl)-ethanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-92f427e8edea4ea5dada2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-bb6158a9a246bdfc27a82016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-8900000000-3f70b60b5e5cc75450ea2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-69c51bf26353358b89ca2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-7bda3b9247016b7a66682016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-00e6d35d7b52883b65ae2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-ba7c523196453470217e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-0585567dec4b117019c32021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a89b66980b0622906f932021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-5cd69d2bd1e6130114f72021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9600000000-e22a6b7267947158f6892021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-e6a201aee9ef272227c62021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059895
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11455
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 ]
  2. Sukhonthara S, Theerakulkait C, Miyazawa M: Characterization of volatile aroma compounds from red and black rice bran. J Oleo Sci. 2009;58(3):155-61. doi: 10.5650/jos.58.155. [PubMed:19202314 ]