ContaminantDB: Acetophenone

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Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:38 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004097

Identification

Common Name

Acetophenone

Class

Small 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 Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Phenylethanone	ChEBI
Acetylbenzene	ChEBI
Benzoyl methide	ChEBI
Methyl phenyl ketone	ChEBI
Phenyl methyl ketone	ChEBI
1-Phenyl-1-ethanone	HMDB
1-Phenyl-ethanone	HMDB
1-Phenylethan-1-one	HMDB
1-Phenylethanone (acetophenone)	HMDB
1-Phenylethanone, 9ci	HMDB
Acetofenon	HMDB
Acetophenon	HMDB
Acetyl-benzene	HMDB
Acetylbenzol	HMDB
alpha-Acetophenone	HMDB
Benzoylmethide	HMDB
Dymex	HMDB
FEMA 2009	HMDB
Hypnon	HMDB
Hypnone	HMDB
Ketone, methyl phenyl	HMDB
Methyl phenyl-ketone	HMDB
Methylphenylketone	HMDB
Nchem.180-comp5	HMDB
Phenyl	HMDB
Phenylethanone	HMDB
Phenylmethylketone	HMDB

Chemical Formula

C₈H₈O

Average Molecular Mass

120.149 g/mol

Monoisotopic Mass

120.058 g/mol

CAS Registry Number

98-86-2

IUPAC Name

1-phenylethan-1-one

Traditional Name

acetophenone

SMILES

CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

InChI Key

KWOLFJPFCHCOCG-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetophenones (CHEBI:27632 )
an aromatic compound (PHENYL )
a methyl-ethyl-ketone (PHENYL )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.53	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	16.1	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.46 m³·mol⁻¹	ChemAxon
Polarizability	13.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	splash10-0pi0-9700000000-60050b91c62443766d21	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9700000000-224496fb4a326cb28b65	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9800000000-5d4a6da80c6c3c5f5fbb	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-8900000000-72a8572391def7a73d00	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0pdi-9600000000-d687340f90f63f7dc2db	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0pdi-9500000000-3f26e145dcae1ef98802	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9600000000-558d4c95783742599522	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0adi-9700000000-6f2471f8e98524af3f5b	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF	splash10-0fr2-1900000000-a41b0cedd919c67e41f4	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9700000000-224496fb4a326cb28b65	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9800000000-5d4a6da80c6c3c5f5fbb	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-8900000000-72a8572391def7a73d00	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0pdi-9600000000-d687340f90f63f7dc2db	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0pdi-9500000000-3f26e145dcae1ef98802	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0a6r-9600000000-558d4c95783742599522	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-0adi-9700000000-6f2471f8e98524af3f5b	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF	splash10-0fr2-1900000000-a41b0cedd919c67e41f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-7c012935d15ff7510bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-2aa01ede85e5b5caa8d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-6900000000-d47a5846f1d60b451390	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-ba5d67d7d79e78cf111e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-b904a793250c40e784a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-f72df069d2851aa2de2a	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available