2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester
Basic information
- CAS
72258-28-7- Standard SMILES
CCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)OC[C@@H](CC)CCCC)C[C@@H]1C(=O)O- InChIKey
YEOXVAODLOHRBS-YAOOYPAMSA-N- Molecular formula
- C29H52O4
- Average molar mass
- 464.7 g/mol
- Monoisotopic mass
- 464.38656014
Names & identifiers
- Preferred name
- 2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester
- IUPAC
- (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid
Names & synonyms
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester72258-28-7RefChem:86609
Database identifiers
- CAS
72258-28-7- PubChem CID
- 3085772
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 21
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 542
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester: ACTIVE
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Compound notes
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