Pentan-3-yl phenylacetate
Basic information
- CAS
5436-62-4- Standard SMILES
CCC(CC)OC(=O)Cc1ccccc1- InChIKey
IXNXMQHWRPTORU-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Pentan-3-yl phenylacetate
- IUPAC
- pentan-3-yl 2-phenylacetate
Names & synonyms
5436-62-4pentan-3-yl phenylacetateNSC21748SCHEMBL28312880DTXSID60281454NSC-21748
Database identifiers
- CAS
5436-62-4- PubChem CID
- 228653
- DTXSID
DTXSID60281454
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 179
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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