Ethyl beta-oxo-alpha-phenylbenzenebutanoate
Basic information
- CAS
2901-29-3- Standard SMILES
CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1- InChIKey
GVNHSMZHSWFYMB-UHFFFAOYSA-N- Molecular formula
- C18H18O3
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.12559443
Names & identifiers
- Preferred name
- Ethyl beta-oxo-alpha-phenylbenzenebutanoate
- IUPAC
- ethyl 3-oxo-2,4-diphenylbutanoate
- English name
- Ethyl 2,4-diphenylacetoacetate
- Molecular formula
- C18H18O3
- Molecular weight
- 282.33
Names & synonyms
2901-29-3Ethyl alpha,gamma-diphenylacetoacetateBenzenebutanoic acid, beta-oxo-alpha-phenyl-, ethyl esterBRN 0669341Ethyl beta-oxo-alpha-phenylbenzenebutanoateAcetoacetic acid, 2,4-diphenyl-, ethyl ester4-10-00-02995 (Beilstein Handbook Reference)NSC 1970NSC 2026NSC 131276RefChem:344759ethyl 3-oxo-2,4-diphenylbutanoate
Show more names
AURORA KA-31943-Oxo-2,4-diphenyl-butyricacidethylesterBenzenebutanoic acid, β-oxo-α-phenyl-, ethyl ester
Ethyl 2,4-diphenylacetoacetateMLS002637601Maybridge3_004558Oprea1_345132SCHEMBL4091310CHEMBL1704479Ipratropium Bromide Impurity 59NSC1970
Database identifiers
- CAS
2901-29-3- PubChem CID
- 95325
- DTXSID
DTXSID301290372- ChEMBL
CHEMBL1704479- Nikkaji
- J1.616.391K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 79 °C · 79 °C
- Boiling point
- 388.8 · 388.8±27.0 °C(Predicted)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
- pka
- 10.48 · 10.48±0.46(Predicted)
- EWG's Food Scores
- 1 · 1
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Related reactions
1 records
Compound notes
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