Cyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetate
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Basic information
- CAS
5441-56-5- Standard SMILES
CCC(C)(C)C1CCC(OC(C)=O)CC1- InChIKey
NOFDWXVEAPTHCT-UHFFFAOYSA-N- Molecular formula
- C13H24O2
- Average molar mass
- 212.33 g/mol
- Monoisotopic mass
- 212.17763
Names & identifiers
- Preferred name
- Cyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetate
- IUPAC
- [4-(2-methylbutan-2-yl)cyclohexyl] acetate
- English name
- 4-tert-pentylcyclohexyl acetate
- Molecular formula
- C13H24O2
- Molecular weight
- 212.32846
Names & synonyms
5441-56-54-(1,1-Dimethyl-1-propyl)cyclohexyl acetateEINECS 226-631-3NSC 21166Cyclohexanol, 4-(1,1-dimethylpropyl)-, acetateCyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetateDTXSID10863542RefChem:129630DTXCID208121424-tert-Pentylcyclohexyl acetate4-tert-Amylcyclohexylacetate4-(2-methylbutan-2-yl)cyclohexyl acetate
Show more names
4-tert-Amylcyclohexyl acetate4-tert-Pentylcyclohexanol acetate
[4-(2-methylbutan-2-yl)cyclohexyl] acetateSCHEMBL1135944-tert-amyl cyclohexyl acetate4-tert.-pentylcyclohexyl acetateNSC21166NSC-21166DS-010684NS00043741
Database identifiers
- CAS
5441-56-5- PubChem CID
- 79507
- DTXSID
DTXSID10863542- EC Number
- 226-631-3
- Nikkaji
- J210.480F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- LogP
- 4.567 · 4.567 (est)
- EPA Substance Registry System
- 4 · Cyclohexanol, 4-(1,1-dimethylpropyl)-, acetate (5441-56-5)
- 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
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Related reactions
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Compound notes
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