Isobutyl 3,5,5-trimethylhexanoate
Basic information
- CAS
71436-96-9- Standard SMILES
CC(C)COC(=O)CC(C)CC(C)(C)C- InChIKey
FZZAUWKVCPGABZ-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Names & identifiers
- Preferred name
- Isobutyl 3,5,5-trimethylhexanoate
- IUPAC
- 2-methylpropyl 3,5,5-trimethylhexanoate
Names & synonyms
Isobutyl 3,5,5-trimethylhexanoate71436-96-9EINECS 275-455-32-methylpropyl 3,5,5-trimethylhexanoateDTXSID30991831NS00062274Hexanoic acid, 3,5,5-trimethyl-, isobutyl ester
Database identifiers
- CAS
71436-96-9- PubChem CID
- 3018136
- DTXSID
DTXSID30991831- EC Number
- 275-455-3
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 189
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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