Basic information
- CAS
51081-67-5- Standard SMILES
CCCCOC(=O)c1cc(=O)c2ccccc2o1- InChIKey
PFLSXYQHAIZJPA-UHFFFAOYSA-N- Molecular formula
- C14H14O4
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.08920892
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-2-carboxylic acid, 4-oxo-, butyl ester
- IUPAC
- butyl 4-oxochromene-2-carboxylate
Names & synonyms
Chromone-2-carboxylic acid butyl esterBRN 01965184H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 4-OXO-, BUTYL ESTER4-Oxo-4H-1-benzopyran-2-carboxylic acid butyl ester51081-67-5DTXSID201990865-18-08-00313 (Beilstein Handbook Reference)RefChem:297190DTXCID50121577PFLSXYQHAIZJPA-UHFFFAOYSA-NChromone-2-carboxylic acid, n-butyl esterButyl 4-oxo-4H-1-benzopyran-2-carboxylate
Database identifiers
- CAS
51081-67-5- PubChem CID
- 39893
- DTXSID
DTXSID20199086
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 359
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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