Benzeneacetic acid, alpha-ethyl-, methyl ester

HCID 102780

Notes Reactions

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Basic information

CAS: 2294-71-5
Standard SMILES: CCC(C(=O)OC)c1ccccc1
InChIKey: PPIQQNDMGXNRFA-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: Benzeneacetic acid, alpha-ethyl-, methyl ester
IUPAC: methyl 2-phenylbutanoate
English name: methyl 2-phenylbutyrate
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

2294-71-5Benzeneacetic acid, alpha-ethyl-, methyl esterMethyl alpha-phenylbutyrateBenzeneacetic acid, .alpha.-ethyl-, methyl esterEINECS 218-934-4DTXSID70870954RefChem:562921DTXCID90818631Methyl 2-phenylbutanoateMethyl 2-phenylbutyrateMFCD00091564Methyl2-phenylbutanoate

Show more names

Butamirate Impurity 3methyl phenyl butyrateMethyl α-ethylbenzeneacetate2-Phenylbutanoic acid methyl esterButamirate Methyl Butanoate ImpurityBenzeneacetic acid, α-ethyl-, methyl ester

Butyric acid, 2-phenyl-, methyl esterMethyl 2-phenylbutanoate #Methyl .alpha.-phenylbutyratemethyl alpha-ethylphenylacetateSCHEMBL174166phenylbutyric acid methyl esterMethyl alpha-ethylbenzeneacetateSCHEMBL3539841

Database identifiers

CAS: 2294-71-5
PubChem CID: 102780
DTXSID: DTXSID70870954
EC Number: 218-934-4
Nikkaji: J184.064I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 77.5 °C · 77.5°C
Boiling point: 228 °C · 228°C (estimate)
Density: 1.0292 · 1.0292 (rough estimate)
refractive index: 1.5167 · 1.5167 (estimate)
storage temp.: 2 · 2-8°C
LogP: 2.85 · 2.850 (est)
EPA Substance Registry System: Benzeneacetic acid, .alpha.-ethyl-, methyl ester (2294-71-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, .alpha.-ethyl-, methyl ester: INACTIVE

Applications

UsesMethyl 2-phenylbutanoate is a useful research chemical compound used in the preparation of β-trifluoromethyl-β-lactones via NHC-catalyzed cycloadditon of alkyl(aryl)ketenes and trifluoromethyl ketones.