3-Methylbutyl 1-hydroxycyclohexaneacetate
Basic information
- CAS
6946-66-3- Standard SMILES
CC(C)CCOC(=O)CC1(O)CCCCC1- InChIKey
YPZJKRRAQSWQCI-UHFFFAOYSA-N- Molecular formula
- C13H24O3
- Average molar mass
- 228.33 g/mol
- Monoisotopic mass
- 228.17254462
Names & identifiers
- Preferred name
- 3-Methylbutyl 1-hydroxycyclohexaneacetate
- IUPAC
- 3-methylbutyl 2-(1-hydroxycyclohexyl)acetate
- English name
- 3-methylbutyl 1-hydroxycyclohexaneacetate
- Molecular formula
- C13H24O3
- Molecular weight
- 228.32786
Names & synonyms
3-Methylbutyl 1-hydroxycyclohexaneacetate6946-66-37XVJ7M46AVEINECS 230-109-0NSC-57348DTXSID50219625NSC 57348Cyclohexaneacetic acid, 1-hydroxy-, 3-methylbutyl esterRefChem:94850DTXCID00142116230-109-0UNII-7XVJ7M46AV
Show more names
3-methylbutyl 2-(1-hydroxycyclohexyl)acetate1-Hydroxycyclohexaneacetic acid 3-methylbutyl ester
Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl esterYPZJKRRAQSWQCI-UHFFFAOYSA-NNSC573483-methylbutyl (1-hydroxycyclohexyl)acetateDS-010661NS00036858
Database identifiers
- CAS
6946-66-3- PubChem CID
- 81376
- DTXSID
DTXSID50219625- UNII
- 7XVJ7M46AV
- EC Number
- 230-109-0
- Nikkaji
- J265.981F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- FDA UNII
- 7 XVJ7M46AV · 7XVJ7M46AV
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: Cyclohexaneacetic acid, 1-hydroxy-, 3-methylbutyl 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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