Ethyl 4-acetylbenzoate

HCID 600911CAS 38430-55-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1ccc(C(C)=O)cc1
InChIKey: GLOAPLPTWAXAIG-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: Ethyl 4-acetylbenzoate
IUPAC: ethyl 4-acetylbenzoate
English name: ETHYL 4-ACETYLBENZOATE
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

Ethyl 4-acetylbenzoate38430-55-6DTXSID90344980RefChem:138746DTXCID70296054GLOAPLPTWAXAIG-UHFFFAOYSA-NMFCD000132414-Acetylbenzoic acid ethyl esterBenzoic acid, 4-acetyl-, ethyl ester4-Acetyl-benzoic acid ethyl esterSCHEMBL54211AC-7937

Show more names

RARECHEM AL BI 0879Ethyl4-acetylbenzoatETHYL P-ACETYLBENZOATEethyle4-acetylbenzoateEthyl 4-acetylbenzoate,99%4'-(Ethoxycarbonyl)acetophenoneBenzoic acid,4-acetyl-, ethyl ester

Q63393378AMY332p-Acetylbenzoic acid ethyl ester4-Acetylbenzoic Acid Ethyl Ester; p-Acetylbenzoic Acid Ethyl Ester; 4-Acetylbenzoic Acid Ethyl Ester; 4-Ethoxycarbonylacetophenone; Ethyl 4-Acetylbenzoate; Ethyl p-AcetylbenzoateEthyl 4-acetylbenzateethyl 4-acetyl benzoateethyl 4-acetyl-benzoateEthyl 4-acetylbenzoate, 99%

Database identifiers

CAS: 38430-55-6
PubChem CID: 600911
DTXSID: DTXSID90344980
EC Number: 639-831-4
Nikkaji: J149.459G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 55 · 55-57 °C(lit.)
Boiling point: 310 · 310.0±25.0 °C(Predicted)
Density: 1.096 · 1.096±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Crystalline Powder
color: White to beige
InChI: 1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKey: GLOAPLPTWAXAIG-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(cc1)C(C)=O
CAS DataBase Reference: 38430 · 38430-55-6
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 501 · P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 29189990 · 29189990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.

Not Classified

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189990
Signal word: Danger
Symbol(GHS): GHS05,GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H314
Precautionary statements: P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405

Chemistry & industry

Applications · 1 item

UsesEthyl 4-acetylbenzoate is used as a reagent to synthesize pyrazoles (e.g. 1H-Pyrazole [P842195]). Ethyl 4-acetylbenzoate is also used as a reagent to synthesize chiral hydrazines (e.g. (S)-[2-(Benzyloxy)propylidene]hydrazinecarboxaldehyde [B288000]) from the catalytic enantioselective hydrogenation of N-alkoxycarbonyl hydrazones.