Ethyl 3-oxo-4-phenylbutanoate

HCID 225855CAS 718-08-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CC(=O)Cc1ccccc1
InChIKey: BOZNWXQZCYZCSH-UHFFFAOYSA-N
Molecular formula: C12H14O3
Average molar mass: 206.24 g/mol
Monoisotopic mass: 206.0942943

Names & identifiers

Preferred name: Ethyl 3-oxo-4-phenylbutanoate
IUPAC: ethyl 3-oxo-4-phenylbutanoate
English name: Ethyl 3-oxo-4-phenylbutanoate
Molecular formula: C12H14O3
Molecular weight: 206.24

Names & synonyms

ethyl 3-oxo-4-phenylbutanoateDTXSID40280147RefChem:595058DTXCID90231301829-173-8718-08-13-OXO-4-PHENYL-BUTYRIC ACID ETHYL ESTERETHYL 4-PHENYLACETOACETATEMFCD03844818Ethyl 3-oxo-4-phenylbutyrateethyl 3-oxo-4-phenyl-butanoateEthyl3-oxo-4-phenylbutanoate

Show more names

Ethyl 4-phenylacetBMK/PMK Oil and PowderEthyl 3-oxo-4-phenyl-butyric acid4-Phenyl-3-oxobutanoic acid ethyl ester

NSC15691ethyl 4-phenyl-3-oxobutyrateSCHEMBL319873BOZNWXQZCYZCSH-UHFFFAOYSA-NNSC-15691AKOS010951687b-Oxo-benzenebutanoic acid ethyl esterCS-W018590

Database identifiers

CAS: 718-08-1
PubChem CID: 225855
DTXSID: DTXSID40280147
EC Number: 829-173-8
Nikkaji: J471.203J

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 217

Physicochemical properties

Boiling point: 290 ℃ · 290℃
Density: 1.091 · 1.091
refractive index: 1.054 · 1.054-1.059
Flash point: 124 ℃ · 124℃
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
form: Oil
pka: 10.49 · 10.49±0.46(Predicted)
color: Colourless to Light Yellow
InChI: InChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey: BOZNWXQZCYZCSH-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)CC(=O)CC(=O)OCC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

UsesEthyl 3-oxo-4-phenylbutanoate is a useful synthetic intermediate. It is used to prepare pyrazolone derivatives as antiprion compounds. It is also used to prepare pyrrolinylaminopyrimidine analogs as inhibitors of AP-1 and NF-κB mediated gene expression.