Ethyl benzoylformate

HCID 15349CAS 1603-79-8
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C(=O)c1ccccc1
InChIKey
QKLCQKPAECHXCQ-UHFFFAOYSA-N
Molecular formula
C10H10O3
Average molar mass
178.18 g/mol
Monoisotopic mass
178.06299418

Overview

Ethyl phenylglyoxylate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is functionally related to a phenylglyoxylic acid.

Names & identifiers

Preferred name
Ethyl benzoylformate
IUPAC
ethyl 2-oxo-2-phenylacetate
English name
Ethyl benzoylformate
Molecular formula
C10H10O3
Molecular weight
178.18

Names & synonyms

ETHYL BENZOYLFORMATE1603-79-8Ethyl phenylglyoxylateEthyl 2-oxo-2-phenylacetateEthyl oxophenylacetateGlyoxylic acid, phenyl-, ethyl esterBenzeneacetic acid, alpha-oxo-, ethyl esterAMN28N4D74AI3-10033NSC-6766DTXSID1061815CHEBI:84260
Show more names
Ethyl oxophenylaRARECHEM AL BI 0384PHENYLETHYLGLYOXYLATEEthyloxophenylacetateEthylα-oxobenzeneacetate
RefChem:139042DTXCID0035162216-504-0ethyl oxo(phenyl)acetateMFCD00009120Phenylglyoxylic acid ethyl esterBenzeneacetic acid, .alpha.-oxo-, ethyl esterethyl 2-oxo-2-phenyl-acetate

Database identifiers

CAS
1603-79-8
PubChem CID
15349
DTXSID
DTXSID1061815
ChEBI
CHEBI:84260
UNII
AMN28N4D74
EC Number
216-504-0
Nikkaji
J102.635F

Properties

Computed structural properties

XLogP
2
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
13

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesChemical shift
Physical DescriptionLight yellow or yellow liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point
138 · 138-139 °C/18 mmHg (lit.)
Density
1.122 g/mL · 1.122 g/mL at 25 °C (lit.)
refractive index
1.515 · 1.515-1.517
Flash point
113 °C · 113 °C
storage temp.
30 °C · Store below +30°C.
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 97.4% (38 of 39) of all reports.

Not Classified

Aggregated GHS information provided per 39 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Status: Cease Manufacture Update: 21-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12328

Benzeneacetic acid, .alpha.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified

Safety data

PPE
Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29183000
Signal word
Danger
Symbol(GHS)
GHS05,GHS07

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, .alpha.-oxo-, ethyl ester: ACTIVE

Applications

UsesEthyl Benzoylformate is a general chemical reagent used in the preparation of diaminoethanediyl bismethylpyridinium salts for designing recyclable organocatalysts.

General DescriptionEnantioselective hydrogenation of ethyl benzoylformate on Pt/Al2O3 modified with dihydrocinchonidine has been studied.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: Ethyl benzoylformate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid.

Related reactions

55 records
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Linked notes

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