6-Methylheptyl benzoate
Basic information
- CAS
68109-80-8- Standard SMILES
CC(C)CCCCCOC(=O)c1ccccc1- InChIKey
ONAJCHYEVMVJQN-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Names & identifiers
- Preferred name
- 6-Methylheptyl benzoate
- IUPAC
- 6-methylheptyl benzoate
- English name
- isooctyl benzoate
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33398
Names & synonyms
6-Methylheptyl benzoateIsooctyl benzoate80640-85-3Benzoic acid, isooctyl ester68109-80-81-Heptanol, 6-methyl-, benzoateEINECS 279-525-41-Heptanol, 6-methyl-, 1-benzoateEINECS 268-491-6SCHEMBL3031699DTXSID60887152ONAJCHYEVMVJQN-UHFFFAOYSA-N
Show more names
NS00063373
Database identifiers
- CAS
68109-80-8、80640-85-3- PubChem CID
- 106593
- DTXSID
DTXSID60887152- EC Number
- 268-491-6、279-525-4
- Nikkaji
- J317.320H
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 205
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzoic acid, isooctyl ester
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Heptanol, 6-methyl-, 1-benzoate: INACTIVE
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Related reactions
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Compound notes
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