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Record Information
Version1.0
Creation Date2016-05-19 01:34:38 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004097
Identification
Common NameAcetophenone
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-PhenylethanoneChEBI
AcetylbenzeneChEBI
Benzoyl methideChEBI
Methyl phenyl ketoneChEBI
Phenyl methyl ketoneChEBI
1-Phenyl-1-ethanoneHMDB
1-Phenyl-ethanoneHMDB
1-Phenylethan-1-oneHMDB
1-Phenylethanone (acetophenone)HMDB
1-Phenylethanone, 9ciHMDB
AcetofenonHMDB
AcetophenonHMDB
Acetyl-benzeneHMDB
AcetylbenzolHMDB
alpha-AcetophenoneHMDB
BenzoylmethideHMDB
DymexHMDB
FEMA 2009HMDB
HypnonHMDB
HypnoneHMDB
Ketone, methyl phenylHMDB
Methyl phenyl-ketoneHMDB
MethylphenylketoneHMDB
Nchem.180-comp5HMDB
PhenylHMDB
PhenylethanoneHMDB
PhenylmethylketoneHMDB
Chemical FormulaC8H8O
Average Molecular Mass120.149 g/mol
Monoisotopic Mass120.058 g/mol
CAS Registry Number98-86-2
IUPAC Name1-phenylethan-1-one
Traditional Nameacetophenone
SMILESCC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyKWOLFJPFCHCOCG-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
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.36 g/LALOGPS
logP1.65ALOGPS
logP1.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.1ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.46 m³·mol⁻¹ChemAxon
Polarizability13.05 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0pi0-9700000000-60050b91c62443766d21View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9700000000-224496fb4a326cb28b65View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9800000000-5d4a6da80c6c3c5f5fbbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-8900000000-72a8572391def7a73d00View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0pdi-9600000000-d687340f90f63f7dc2dbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0pdi-9500000000-3f26e145dcae1ef98802View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9600000000-558d4c95783742599522View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0adi-9700000000-6f2471f8e98524af3f5bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0fr2-1900000000-a41b0cedd919c67e41f4View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9700000000-224496fb4a326cb28b65View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9800000000-5d4a6da80c6c3c5f5fbbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-8900000000-72a8572391def7a73d00View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0pdi-9600000000-d687340f90f63f7dc2dbView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0pdi-9500000000-3f26e145dcae1ef98802View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9600000000-558d4c95783742599522View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0adi-9700000000-6f2471f8e98524af3f5bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0fr2-1900000000-a41b0cedd919c67e41f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-7c012935d15ff7510bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-2aa01ede85e5b5caa8d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6900000000-d47a5846f1d60b451390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ba5d67d7d79e78cf111eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-b904a793250c40e784a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-f72df069d2851aa2de2aView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04619
HMDB IDHMDB0033910
FooDB IDFDB012106
Phenol Explorer IDNot Available
KNApSAcK IDC00002685
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDAC0
Wikipedia LinkAcetophenone
Chemspider ID7132
ChEBI ID27632
PubChem Compound ID7410
Kegg Compound IDC07113
YMDB IDYMDB01629
ECMDB IDM2MDB004141
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Gul HI, Ojanen T, Vepsalainen J, Gul M, Erciyas E, Hanninen O: Antifungal activity of some mono, bis and quaternary Mannich bases derived from acetophenone. Arzneimittelforschung. 2001 Jan;51(1):72-5.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=10397882
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24634568