4-Methylpentyl benzoate
Basic information
- CAS
5444-77-9- Standard SMILES
CC(C)CCCOC(=O)c1ccccc1- InChIKey
UUNAMHRNRUJYDO-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 4-Methylpentyl benzoate
- IUPAC
- 4-methylpentyl benzoate
Names & synonyms
4-methylpentyl benzoate5444-77-9isohexyl benzoateNSC19157Benzoic acid, isohexyl esterSCHEMBL14937504DTXSID80280949UUNAMHRNRUJYDO-UHFFFAOYSA-NNSC-19157Q63395319
Database identifiers
- CAS
5444-77-9- PubChem CID
- 227544
- DTXSID
DTXSID80280949- Nikkaji
- J504.904K
Properties
Computed structural properties
- XLogP
- 4.6
- 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
- 181
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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