Basic information
- CAS
20298-70-8- Standard SMILES
CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C- InChIKey
FINOAUDUYKVGDS-GHMZBOCLSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 2-tert-Butylcyclohexyl acetate, trans-
- IUPAC
- [(1R,2S)-2-tert-butylcyclohexyl] acetate
- English name
- trans-2-tert-butylcyclohexyl acetate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
trans-2-tert-Butylcyclohexyl acetate20298-70-80PJF54P94Y2-tert-Butylcyclohexyl acetate, trans-EINECS 243-719-7Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, trans-Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2S)-rel-Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate, (1R,2S)-rel-DTXSID0010148242-TERT-BUTYLCYCLOHEXANOL ACETATE, TRANS-CYCLOHEXANOL, 2-TERT-BUTYL-, ACETATE, TRANS-RefChem:483681
Show more names
DTXCID601471670243-719-7[(1R,2S)-2-tert-butylcyclohexyl] acetateUNII-0PJF54P94Y(1R,2S)-2-tert-butylcyclohexyl acetateSCHEMBL1551168FINOAUDUYKVGDS-GHMZBOCLSA-N(1R,2S)-2-(tert-butyl)cyclohexyl acetate
Database identifiers
- CAS
20298-70-8- PubChem CID
- 88481
- DTXSID
DTXSID001014824- UNII
- 0PJF54P94Y
- EC Number
- 243-719-7
- Nikkaji
- J276.369I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
FragrancesFragrance Ingredient (trans-2-tert-Butylcyclohexyl acetate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 222.2 · 222.2±8.0 °C(Predicted)
- Density
- 0.93 · 0.93±0.1 g/cm3(Predicted)
- LogP
- 4.057 · 4.057 (est)
- FDA UNII
- 0 PJF54P94Y · 0PJF54P94Y
- EPA Substance Registry System
- 2 · Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2S)-rel- (20298-70-8)
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
- 411 · H411
- 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.
GHS classification
GHS Classification
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Not Classified
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Hazard information
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
Safety data
- tsca
- TSCA listed
- Symbol(GHS)
- GHS09
- Hazard statements
- H411
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate, (1R,2S)-rel-: ACTIVE
Suppliers3 total
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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