ContaminantDB: Acetoanisole

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:49:44 UTC

Update Date

2016-11-09 01:18:13 UTC

Accession Number

CHEM026160

Identification

Common Name

Acetoanisole

Class

Small Molecule

Description

A member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylanisole	ChEBI
4-Methoxyphenyl methyl ketone	ChEBI
Acetanisole	ChEBI
1-(4-Methoxyphenyl)ethanone	ChEMBL, HMDB
1-(4-Methoxyphenyl)-ethanone	HMDB
4'-Methoxy-acetophenone	HMDB
4-Methoxy-acetophenone	HMDB
4-Methoxyacetophenone	HMDB, MeSH
FEMA 2005	HMDB
Linarodin	HMDB
P-Acetylanisole	HMDB
P-Methoxyacetophenone	HMDB
P-Metoxyacetophenone	HMDB
Para-methoxyacetophenone	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(4-methoxyphenyl)ethan-1-one

Traditional Name

P-methoxyacetophenone

SMILES

COC1=CC=C(C=C1)C(C)=O

InChI Identifier

InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

InChI Key

NTPLXRHDUXRPNE-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
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monomethoxybenzene (CHEBI:86567 )
acetophenones (CHEBI:86567 )

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	1.07 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.28	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.92 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-5900000000-0be5991ccb2021dc5422	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-8900000000-1c868f73005d65c19187	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9700000000-e00e43b1125f4e22757a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9800000000-b943a08390f9ab22ada1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-5900000000-0be5991ccb2021dc5422	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-8900000000-1c868f73005d65c19187	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9700000000-e00e43b1125f4e22757a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9800000000-b943a08390f9ab22ada1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-4900000000-c9f5be49882a00ded896	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0udi-0900000000-ab069ee93798f8739e17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0udi-0900000000-6203f76f25d6e3c8be5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0udi-0900000000-ad7a20071a6e1ac1c7a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0pbc-5900000000-9849be577667954c8fc0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-0006-9300000000-dcda3a9adc2e48dfdc3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0006-9000000000-b4c802ba762cfa4d59da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-0006-9000000000-f254a40405a0263449a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-014i-9000000000-479b62bd5617988dda6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0a4i-0900000000-ffc26e9e01000f0bfb82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0006-9000000000-c264202316aaf331d82d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-861dd46badcb34e0f072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-38c20646c05816cc908b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-4900000000-0831cbb3d37aeb598b6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-2a2829588a725eaabaf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-41c21874174fde2141cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar3-8900000000-defe3e6768f83be65615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6x-9800000000-405d7d3603c0c8a729a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-87bbaed151efac084591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-67646729036995c83f10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-581faeebb3727fbecafc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0900000000-c9e4c29bb4ce1dc0381b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-e8361658ecd5aff1745f	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-5900000000-aeafe190f2bb388caf11	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032570

FooDB ID

FDB010502

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052720

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13835344

ChEBI ID

86567

PubChem Compound ID

7476

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26044365

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Acetoanisole (CHEM026160)

Structure for CHEM026160: Acetoanisole