Basic information
- CAS
67859-97-6- Standard SMILES
CC1CC(OC(=O)Cc2ccccc2)CC(C)(C)C1- InChIKey
JJRRLZZVCHJDHV-UHFFFAOYSA-N- Molecular formula
- C17H24O2
- Average molar mass
- 260.4 g/mol
- Monoisotopic mass
- 260.17763
Names & identifiers
- Preferred name
- Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester
- IUPAC
- (3,3,5-trimethylcyclohexyl) 2-phenylacetate
- English name
- 3,3,5-trimethylcyclohexyl phenylacetate
- Molecular formula
- C17H24O2
- Molecular weight
- 260.37
Names & synonyms
67859-97-6Benzeneacetic acid, 3,3,5-trimethylcyclohexyl esterEINECS 267-431-6DTXSID20886969RefChem:562848DTXCID4010262853,3,5-Trimethylcyclohexyl phenylacetate(3,3,5-trimethylcyclohexyl) 2-phenylacetate3,3,5-TRIMETHYLCYCLOHEXYL 2-PHENYLACETATEJJRRLZZVCHJDHV-UHFFFAOYSA-NNS00054829cyclandelate-002
Show more names
Cyclandelate Impurity 3Cyclandelate Impurity 2Benzeneacetic acid 3,3,5-trimethylcyclohexyl ester(+/-)-phenylacetic acid-(3,3,5c()-trimethyl-cyclohex-r-yl ester)
Database identifiers
- CAS
67859-97-6- PubChem CID
- 106918
- DTXSID
DTXSID20886969- EC Number
- 267-431-6
- Nikkaji
- J287.546B
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Boiling point
- 337.1 · 337.1±11.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- EPA Substance Registry System
- 3 · Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester (67859-97-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 3,3,5-trimethylcyclohexyl ester: INACTIVE
Suppliers3 total
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
山东诚创蓝海医药科技有限公司0531-58897130 15508676053 · [email protected]
四川嘉瑛莱科技有限责任公司028-64159575 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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