3-tert-Butylcyclohexyl acetate
Basic information
- CAS
20298-71-9- Standard SMILES
CC(=O)OC1CCCC(C(C)(C)C)C1- InChIKey
NHUNEDUXIBOQML-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 3-tert-Butylcyclohexyl acetate
- IUPAC
- (3-tert-butylcyclohexyl) acetate
- English name
- 3-tert-butylcyclohexyl acetate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
3-tert-Butylcyclohexyl acetateRefChem:580657250-837-231846-06-7(3-tert-butylcyclohexyl) acetatetrans-3-tert-Butylcyclohexyl acetateCyclohexanol, 3-(1,1-dimethylethyl)-, acetateCyclohexanol, 3-(1,1-dimethylethyl)-, 1-acetate20298-71-9cis-3-tert-Butylcyclohexyl acetate20298-72-0EINECS 243-720-2
Show more names
3-(1,1-Dimethylethyl)cyclohexan-1-ol acetate
EINECS 243-721-8EINECS 250-837-2SCHEMBL83442003-tert-butyl cyclohexyl acetateDTXSID80865614NHUNEDUXIBOQML-UHFFFAOYSA-NAKOS006328118NS00012036
Database identifiers
- CAS
20298-71-9、20298-72-0、31846-06-7- PubChem CID
- 89315
- DTXSID
DTXSID80865614- EC Number
- 243-720-2、243-721-8、250-837-2
- Nikkaji
- J278.199I
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 (3-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)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.057 · 4.057 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · Cyclohexanol, 3-(1,1-dimethylethyl)-, acetate (31846-06-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362
- 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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1402 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanol, 3-(1,1-dimethylethyl)-, 1-acetate: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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