Basic information
- CAS
94135-46-3- Standard SMILES
CCCCOC(=O)CC(C)(O)/C(C)=C/C1C(C)=CCCC1(C)C- InChIKey
ICPXGSJJLTZHKN-DTQAZKPQSA-N- Molecular formula
- C20H34O3
- Average molar mass
- 322.5 g/mol
- Monoisotopic mass
- 322.25079494
Names & identifiers
- Preferred name
- Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate
- IUPAC
- butyl (E)-3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate
Names & synonyms
EINECS 302-915-3Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate94135-46-3RefChem:330995302-915-3ICPXGSJJLTZHKN-DTQAZKPQSA-N
Database identifiers
- CAS
94135-46-3- PubChem CID
- 6366459
- EC Number
- 302-915-3
- Nikkaji
- J368.303F
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 473
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-3,4-dimethyl-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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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