Propionic acid, 2-benzoyl-, ethyl ester
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Basic information
- CAS
10488-87-6- Standard SMILES
CCOC(=O)C(C)C(=O)c1ccccc1- InChIKey
RAWGHPXIJSCHFZ-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- Propionic acid, 2-benzoyl-, ethyl ester
- IUPAC
- ethyl 2-methyl-3-oxo-3-phenylpropanoate
- English name
- 2-Methyl-3-oxo-3-phenyl-propionic acid ethyl ester
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
10488-87-6Propionic acid, 2-benzoyl-, ethyl esterRefChem:1096958ethyl 2-methyl-3-oxo-3-phenylpropanoate2-methyl-3-oxo-3-phenyl-propionic acid ethyl esterMFCD00026882ethyl 2-benzoylpropionateethyl 2-methyl-3-oxo-3-phenyl-propanoateEthyl2-methyl-3-oxo-3-phenylpropanoatea-Methyl-b-oxo-benzenepropanoic acid ethyl esterNSC672762-Benzoylpropionic Acid Ethyl Ester
Show more names
Ethyl 2-Benzoylpropionate >2-Benzoylpropionic Acid Ethyl EsterEthyl 2-methyl-3-oxo-3-phenylpropionate
Ethyl 2-benzoylpropanoateEthyl alpha-benzoylpropionateNCIOpen2_002998NCIOpen2_007091Ethyl alpha-methylbenzoylacetateSCHEMBL5866532RAWGHPXIJSCHFZ-UHFFFAOYSA-NNSC 67276
Database identifiers
- CAS
10488-87-6- PubChem CID
- 139166
- Nikkaji
- J842.658I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 279 ℃ · 279℃
- Density
- 1.08 · 1.080
- refractive index
- 1.507 to · 1.5070 to 1.5110
- Flash point
- 118 ℃ · 118℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 10.93 · 10.93±0.26(Predicted)
- color
- Light orange to Yellow to Green
- InChI
- InChI=1S/C12H14O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
- InChIKey
- RAWGHPXIJSCHFZ-UHFFFAOYSA-N
- SMILES
- C1(C=CC=CC=1)C(=O)C(C)C(=O)OCC
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H315-H319-H335
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2918.30.3000
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301+H331-H315-H319-H335
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405
Suppliers
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Related reactions
2 records
Compound notes
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