Methyl 3-oxo-3-phenylpropanoate

HCID 348462

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Basic information

CAS: 614-27-7
Standard SMILES: COC(=O)CC(=O)c1ccccc1
InChIKey: WRGLZAJBHUOPFO-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: Methyl 3-oxo-3-phenylpropanoate
IUPAC: methyl 3-oxo-3-phenylpropanoate
English name: Methyl 3-oxo-3-phenylpropanoate
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

methyl 3-oxo-3-phenylpropanoate614-27-7Methyl benzoylacetatemethylbenzoylacetateMFCD009571803-Oxo-3-phenylpropionic acid methyl esterMETHYL 2-BENZOYLACETATEmethyl 3-oxo-3-phenyl-propanoateBenzenepropanoic acid, .beta.-oxo-, methyl esterNSC-407764SY0334533-oxo-3-phenyl-propionic acid methyl ester

Show more names

NSC 407764methyl 3-oxo-3-phenylpropionateβ-Oxobenzenepropionic acid methyl esterb-Oxo-benzenepropanoic acid methyl ester3-Phenyl-3-oxopropionic acid methyl ester3-Phenyl-3-oxopropanoic acid methyl ester3-Oxo-3-phenylpropanoic acid methyl ester

EN300-1126783.BETA.-OXOBENZENEPROPANOIC ACID METHYL ESTERMethyl 3-oxo-Acetic acid, benzoyl-, methyl esterFT-0660605benzenepropanoic acid, beta-oxo-, methyl esterSCHEMBL275775methyl beta-oxobenzenepropanoate

Database identifiers

CAS: 614-27-7
PubChem CID: 348462
DTXSID: DTXSID00976958
UNII: U3NGA35QNV
Nikkaji: J33.672F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 30 · 30-40℃
Boiling point: 1380 ℃ · 1380℃ (20 Torr)
Density: 1.158 · 1.1580
refractive index: 1.57122 · 1.57122 (15.3℃)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 9.83 · 9.83±0.23(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C10H10O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey: WRGLZAJBHUOPFO-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(=O)CC(=O)OC
LogP: 1.8 · 1.800 (est)
FDA UNII: 3 NGA35QNV · U3NGA35QNV
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
WGK Germany: 3 · 3
HS Code: 2918300090 · 2918300090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 3
hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501