2,4-Dioxo-4-phenyl-butyric acid ethyl ester

HCID 226503CAS 6296-54-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
Molecular formula: C12H12O4
Average molar mass: 220.22 g/mol
Monoisotopic mass: 220.07355886

Names & identifiers

Preferred name: 2,4-Dioxo-4-phenyl-butyric acid ethyl ester
IUPAC: ethyl 2,4-dioxo-4-phenylbutanoate
English name: ETHYL 2,4-DIOXO-4-PHENYLBUTANOATE
Molecular formula: C12H12O4
Molecular weight: 220.22

Names & synonyms

2,4-dioxo-4-phenyl-butyric acid ethyl esterRefChem:443859692-382-6Ethyl 2,4-dioxo-4-phenylbutanoate6296-54-4Ethyl 4-phenyl-2,4-dioxobutanoateMFCD01935977Ethyl 4-phenyl-2,4-dioxobutyrateEthyl benzoylpyruvateNSC17049DTXSID00280466CX1220

Show more names

ethyl 2,4-dioxo-4-phenylbutyrateEthyl α,γ-dioxobenzenebutanoateEthyl 4-phenyl-2,4-dioxobutanoate 97%a,g-Dioxo-benzenebutanoic acid ethyl esterBenzenebutanoic acid, α,γ-dioxo-, ethyl esterBenzenebutanoic acid, .alpha.,.gaMMa.-dioxo-, ethyl ester

NSC 17049NSC-17049STK693411AKOS000118379CS-W0131464-(phenyl)-2,4-dioxo-butyric acid ethyl esterZ104341102Ethyl 2,4-dioxo-4-phenyl-butanoate

Database identifiers

CAS: 6296-54-4
PubChem CID: 226503
DTXSID: DTXSID00280466
EC Number: 692-382-6
Nikkaji: J1.423.543D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 36 · 36-41 °C
Boiling point: 167 °C · 167 °C(Press: 5 Torr)
Density: 1.173 · 1.173±0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 6.02 · 6.02±0.23(Predicted)
color: Yellow
InChI: InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)CC(=O)C(=O)OCC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2918300090 · 2918300090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.