Basic information
- CAS
72727-71-0- Standard SMILES
CCCCOC(=O)CC(C)(O)C=CC1C(C)=CCCC1(C)C- InChIKey
QRQVLSMUEPAWSS-UHFFFAOYSA-N- Molecular formula
- C19H32O3
- Average molar mass
- 308.5 g/mol
- Monoisotopic mass
- 308.23514488
Names & identifiers
- Preferred name
- 4-Pentenoic acid, 3-hydroxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, butyl ester
- IUPAC
- butyl 3-hydroxy-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate
Names & synonyms
72727-71-04-Pentenoic acid, 3-hydroxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, butyl esterDTXSID40888182QRQVLSMUEPAWSS-UHFFFAOYSA-NNS00062360butyl 3-hydroxy-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate
Database identifiers
- CAS
72727-71-0- PubChem CID
- 175134
- DTXSID
DTXSID40888182- EC Number
- 276-804-2
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 434
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: 4-Pentenoic acid, 3-hydroxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, butyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Pentenoic acid, 3-hydroxy-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, butyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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