Benzo(a)pyrene-6-ethanol, acetate
Basic information
- CAS
105708-71-2- Standard SMILES
CC(=O)OCCc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
LYJIDCJAEAOXPH-UHFFFAOYSA-N- Molecular formula
- C24H18O2
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.13067981
Names & identifiers
- Preferred name
- Benzo(a)pyrene-6-ethanol, acetate
- IUPAC
- 2-benzo[b]pyren-6-ylethyl acetate
Names & synonyms
Benzo(a)pyrene-6-ethanol, acetate105708-71-2DTXSID601472632-(benzo[pqr]tetraphen-6-yl)ethyl acetate
Database identifiers
- CAS
105708-71-2- PubChem CID
- 149703
- DTXSID
DTXSID60147263
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 528
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Compound notes
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