Benzenepropanoic acid, 4-methoxy-beta-oxo-, ethyl ester

HCID 76150CAS 2881-83-6

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Basic information

Standard SMILES: CCOC(=O)CC(=O)c1ccc(OC)cc1
InChIKey: KRAHENMBSVAAHD-UHFFFAOYSA-N
Molecular formula: C12H14O4
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.08920893

Names & identifiers

Preferred name: Benzenepropanoic acid, 4-methoxy-beta-oxo-, ethyl ester
IUPAC: ethyl 3-(4-methoxyphenyl)-3-oxopropanoate
English name: ETHYL 4-METHOXYBENZOYLACETATE
Molecular formula: C12H14O4
Molecular weight: 222.24

Names & synonyms

ethyl 3-(4-methoxyphenyl)-3-oxopropanoateEthyl p-anisoylacetateEthyl 3-(4-methoxyphenyl)-3-oxopropionate(4-Methoxybenzoyl)acetic acid, ethyl ester97LJ3S7ZBWBenzenepropanoic acid, 4-methoxy-.beta.-oxo-, ethyl ester2-(p-Methoxybenzoyl)acetic acid ethyl esterBenzenepropanoic acid, 4-methoxy-beta-oxo-, ethyl esterEINECS 220-733-1NSC 69701NSC-69701AI3-10534

Show more names

MOBEEAKOS 228-23BUTTPARK 18\10-44Ethyl p-methoxybenzoyl acetateEthyl4-Methoxybenzoylacetate>P-ANISOYLACETIC ACID ETHYL ESTERAcetic acid, p-anisoyl-, ethyl ester4-METHOXYBENZOYLACETIC ACID ETHYL ESTER

DTXSID5062683RefChem:117696DTXCID3037880220-733-1KRAHENMBSVAAHD-UHFFFAOYSA-N2881-83-6Ethyl 4-methoxybenzoylacetateEthyl (4-methoxybenzoyl)acetate

Database identifiers

CAS: 2881-83-6
PubChem CID: 76150
DTXSID: DTXSID5062683
ChEMBL: CHEMBL5273715
UNII: 97LJ3S7ZBW
EC Number: 220-733-1
Nikkaji: J62.870K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 241

Physicochemical properties

Boiling point: 154 °C1 · 154 °C1 hPa(lit.)
Density: 1.16 g/mL · 1.160 g/mL at 20 °C(lit.)
refractive index: 1.541 to · 1.5410 to 1.5460
Flash point: 115 °C · 115°C
storage temp.: Sealed in dry,Room Temperature
solubility: 2 O: · H2O: soluble
form: clear liquid
pka: 10.34 · 10.34±0.25(Predicted)
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey: KRAHENMBSVAAHD-UHFFFAOYSA-N
SMILES: C1(=CC=C(OC)C=C1)C(=O)CC(=O)OCC
CAS DataBase Reference: 2881 · 2881-83-6(CAS DataBase Reference)
FDA UNII: 97 LJ3S7ZBW · 97LJ3S7ZBW
EPA Substance Registry System: 4 · Benzenepropanoic acid, 4-methoxy-.beta.-oxo-, ethyl ester (2881-83-6)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2918.99 · 2918.99.4700