Methyl 3-oxo-3-phenylpropionate
Basic information
- CAS
614-27-7- Standard SMILES
CCC(=O)OC(=O)c1ccccc1- InChIKey
KZTMCBOPTQHICJ-UHFFFAOYSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.06299418
Names & identifiers
- Preferred name
- Methyl 3-oxo-3-phenylpropionate
- IUPAC
- propanoyl benzoate
- English name
- Methyl 3-oxo-3-phenylpropanoate
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
RefChem:1089422210-373-3Methyl 3-oxo-3-phenylpropionateMethyl benzoyl acetate50998-43-1benzoylpropionateUNII-U3NGA35QNVSCHEMBL242716SCHEMBL4645327SCHEMBL4645331EINECS 210-373-3NSC 407764
Show more names
METHYL BENZOYLACETATEMethyl 3-oxo-3-phenylpropanoateMethyl beta-oxobenzenepropanoateβ-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
Database identifiers
- CAS
614-27-7- PubChem CID
- 11961
- EC Number
- 210-373-3
- Nikkaji
- J1.420.207B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 43.4 Ų
- 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 information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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