Coumarin, 3-butyl-
Basic information
- CAS
66898-41-7- Standard SMILES
CCCCc1cc2ccccc2oc1=O- InChIKey
ILNZTQHAUGSLGG-UHFFFAOYSA-N- Molecular formula
- C13H14O2
- Average molar mass
- 202.25 g/mol
- Monoisotopic mass
- 202.09937969
Names & identifiers
- Preferred name
- Coumarin, 3-butyl-
- IUPAC
- 3-butylchromen-2-one
Names & synonyms
3-ButylcoumarinCOUMARIN, 3-BUTYL-3-Butyl-2H-1-benzopyran-2-one66898-41-7BRN 01486832H-1-Benzopyran-2-one, 3-butyl-DTXSID502170404-17-00-05128 (Beilstein Handbook Reference)RefChem:334412DTXCID501395313-Butyl-2H-chromen-2-onebutyl coumarin
Show more names
SCHEMBL294211SCHEMBL3506842ILNZTQHAUGSLGG-UHFFFAOYSA-N
Database identifiers
- CAS
66898-41-7- PubChem CID
- 48228
- DTXSID
DTXSID50217040- Nikkaji
- J937.780H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 268
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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