ContaminantDB: methyl benzoylformate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:15:32 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045426

Identification

Common Name

methyl benzoylformate

Class

Small Molecule

Description

The methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha-Oxobenzeneacetic acid methyl ester	ChEBI
Benzoylformic acid methyl ester	ChEBI
Methyl 2-oxo-2-phenylacetate	ChEBI
Methyl benzoylformate	ChEBI
Methyl oxophenylacetate	ChEBI
Phenylglyoxylic acid methyl ester	ChEBI
a-Oxobenzeneacetate methyl ester	Generator
a-Oxobenzeneacetic acid methyl ester	Generator
alpha-Oxobenzeneacetate methyl ester	Generator
Α-oxobenzeneacetate methyl ester	Generator
Α-oxobenzeneacetic acid methyl ester	Generator
Benzoylformate methyl ester	Generator
Methyl 2-oxo-2-phenylacetic acid	Generator
Methyl benzoylformic acid	Generator
Methyl oxophenylacetic acid	Generator
Phenylglyoxylate methyl ester	Generator
Methyl phenylglyoxalic acid	Generator

Chemical Formula

C₉H₈O₃

Average Molecular Mass

164.160 g/mol

Monoisotopic Mass

164.047 g/mol

CAS Registry Number

15206-55-0

IUPAC Name

methyl 2-oxo-2-phenylacetate

Traditional Name

methyl 2-oxo-2-phenylacetate

SMILES

COC(=O)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

YLHXLHGIAMFFBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Aryl ketone
Benzoyl
Keto acid
Alpha-keto acid
Methyl ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:84256 )
alpha-ketoester (CHEBI:84256 )

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	0.92 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.02 m³·mol⁻¹	ChemAxon
Polarizability	16.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-5ff33503f91dcb4e00cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-b845a09af7a2c7b37986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-0900000000-0cfa7cd9ef9a98a55172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9400000000-4ec71d2d80ca16515df4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87d31b02c20b7a4b6883	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-7900000000-f55c5453722f356131d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-eea39ed6d37adbd76dbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-c067946fb9498942cc8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-6900000000-b437c20e742cb67d6232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1914dacbe2bd80c2f29d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-0900000000-661d82cab480d143802b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-bd33d553cc2969f8c447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-4b9bc6b98360c150979d	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

HMDB0062605

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

84256

PubChem Compound ID

84835

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=12398004

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20033429

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25518943

methyl benzoylformate (CHEM045426)

Structure for CHEM045426: methyl benzoylformate