Ethyl 3-oxo-3-(2,4,6-trimethylphenyl)propanoate
Basic information
- CAS
54458-28-5- Standard SMILES
CCOC(=O)CC(=O)c1c(C)cc(C)cc1C- InChIKey
JKDAOORMLXVMGQ-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- Ethyl 3-oxo-3-(2,4,6-trimethylphenyl)propanoate
- IUPAC
- ethyl 3-oxo-3-(2,4,6-trimethylphenyl)propanoate
- English name
- 3-Oxo-3-(2,4,6-trimethylphenyl)propionic acid
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
54458-28-5ethyl 3-oxo-3-(2,4,6-trimethylphenyl)propanoateEthyl 3-mesityl-3-oxopropanoateMFCD034248353-Oxo-3-(2,4,6-trimethylphenyl)propionic acidNSC2272133-oxo-3-(2,4,6-trimethylphenyl)propionic acid ethyl esterDTXSID40310438TQP1129AKOS005202609NSC-227213Ethyl 2,4,6-trimethyl-b-oxobenzenepropanoate
Show more names
Ethyl 2,4,6-trimethyl-β-oxobenzenepropanoateBenzenepropanoic acid, 2,4,6-trimethyl-β-oxo-, ethyl ester
Database identifiers
- CAS
54458-28-5- PubChem CID
- 313335
- DTXSID
DTXSID40310438
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Boiling point
- 150 °C · 150 °C
- Density
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- pka
- 10.43 · 10.43±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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