Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2018-01-23 19:07:56 UTC
Primary IDFDB008866
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',4'-Dimethylacetophenone
DescriptionFlavouring ingredient. 2',4'-Dimethylacetophenone is found in tea.
CAS Number89-74-7
Structure
Thumb
Synonyms
SynonymSource
(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)-ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanone, 9ciHMDB
2', 4'-DimethylacetophenoneHMDB
2',4'-Dimethyl-acetophenoneHMDB
2,4-DimethylacetophenoneHMDB
4-Acetyl-m-xyleneHMDB
Acetophenone, 2',4'-dimethyl- (8ci)HMDB
Acetyl-m-xyleneHMDB
FEMA 2387HMDB
Methyl 2,4-dimethylphenyl ketoneHMDB
1-(2,4-Dimethylphenyl)ethanone, 9CIdb_source
Acetophenone, 2',4'-dimethyl-biospider
Acetophenone, 2',4'-dimethyl- (8CI)biospider
Ethanone, 1-(2, 4-dimethylphenyl)-biospider
Ethanone, 1-(2,4-dimethylphenyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.45ALOGPS
logP2.56ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)16.34ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.54 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O
IUPAC name1-(2,4-dimethylphenyl)ethan-1-one
InChI IdentifierInChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
InChI KeyHSDSKVWQTONQBJ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)C=C(C)C=C1
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
Classification
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
  • M-xylene
  • Xylene
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.04%; H 8.16%; O 10.80%DFC
Melting PointNot Available
Boiling PointBp27 122-123°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.01DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID21105883
ChEMBL IDCHEMBL541939
KEGG Compound IDNot Available
Pubchem Compound ID6985
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32140
CRC / DFC (Dictionary of Food Compounds) IDDZT07-V:DZT07-V
EAFUS ID959
Dr. Duke ID2,4-DIMETHYL-ACETOPHENONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019791
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
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mimosa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).