4H-1-Benzopyran-2-carboxylic acid, 6-methyl-4-oxo-, ethyl ester
Basic information
- CAS
38322-65-5- Standard SMILES
CCOC(=O)c1cc(=O)c2cc(C)ccc2o1- InChIKey
OUPTVBRQLKDPCJ-UHFFFAOYSA-N- Molecular formula
- C13H12O4
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.07355886
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-2-carboxylic acid, 6-methyl-4-oxo-, ethyl ester
- IUPAC
- ethyl 6-methyl-4-oxochromene-2-carboxylate
- English name
- 4H-1-Benzopyran-2-carboxylic acid, 6-methyl-4-oxo-, ethyl ester
- Molecular formula
- C13H12O4
- Molecular weight
- 232.23
Names & synonyms
38322-65-54H-1-Benzopyran-2-carboxylic acid, 6-methyl-4-oxo-, ethyl esterDTXSID00191684RefChem:1071816DTXCID40114175Ethyl 6-methyl-4-oxo-4H-chromene-2-carboxylateEthyl 6-methyl-4-oxo-4H-1-benzopyran-2-carboxylate5464-39-1BRN 1379543CHEMBL484503SCHEMBL22617461OUPTVBRQLKDPCJ-UHFFFAOYSA-N
Show more names
6-Methyl-4-oxo-4H-1-benzopyran-2-carboxylic acid ethyl ester
DB-430431InChI=1/C13H12O4/c1-3-16-13(15)12-7-10(14)9-6-8(2)4-5-11(9)17-12/h4-7H,3H2,1-2H
Database identifiers
- CAS
38322-65-5- PubChem CID
- 217218
- DTXSID
DTXSID00191684- ChEMBL
CHEMBL484503- Nikkaji
- J1.402.275I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 96 · 96-98 °C
- Boiling point
- 355.3 · 355.3±42.0 °C(Predicted)
- Density
- 1.252 · 1.252±0.06 g/cm3(Predicted)
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Compound notes
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