Basic information
- CAS
88-41-5- Standard SMILES
CC(=O)OC1CCCCC1C(C)(C)C- InChIKey
FINOAUDUYKVGDS-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 2-tert-Butylcyclohexyl acetate
- IUPAC
- (2-tert-butylcyclohexyl) acetate
- English name
- O-tert-Butylcyclohexyl acetate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
2-tert-Butylcyclohexyl acetate88-41-5o-tert-Butylcyclohexyl acetateVerdox2-t-Butylcyclohexyl acetateGrumex2-tert-Butylcyclohexanol acetateo-t-Butylcyclohexyl acetateDTXSID30361051-Acetoxy-2-tert-butylcyclohexane2-(1,1-Dimethylethyl)cyclohexanol acetateEINECS 201-828-7
Show more names
2-Tertiary Butyl Cyclohexyl Acetateortho TertiaryButyl Cyclohexyl AcetateORTHOLATEPOMMELIONEYLANAT, ORTHO-O-TERT-BUTYLCYCLOHEX
2-(1,1-Dimethylethyl)cyclohexyl acetateCYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-, ACETATEDTXCID1016105364FV60913Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetateBELDOXRefChem:4836792-T-BUTYLCYCLOHEXYL ACETATE [INCI]
Database identifiers
- CAS
88-41-5- PubChem CID
- 62334
- DTXSID
DTXSID3036105- ChEMBL
CHEMBL3185907- EC Number
- 201-828-7、683-341-3
- Nikkaji
- J68.543G
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
CosmeticsSolvent
FragrancesFragrance Ingredient (2-tert-Butylcyclohexyl acetate) -> IFRA transparency List
Physical DescriptionLiquid; Dry Powder; Liquid; CBI; Other Solid
Physicochemical properties
- Boiling point
- 221 °C · 221 °C(lit.)
- Density
- 0.959 · 0.9590 (rough estimate)
- refractive index
- 1.472 · 1.4720 (estimate)
- Flash point
- 194 °F · >194 °F
- storage temp.
- Store at room temperature
- solubility
- Almost insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol and oils.
- Odor
- 100 % · at 100.00 %. fruity woody green apple herbal
- Appearance
- Colorless to off-white Liquid
- Odor Type
- fruity
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
This chemical does not meet GHS hazard criteria for 1.4% (38 of 2678) of reports.
H411 (96.9%): 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)
Aggregated GHS information provided per 2678 reports by companies from 19 notifications to the ECHA C&L Inventory.
Not Classified
Not Classified
Hazard information
Regulatory Information
Chemical: Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
2-tert-butylcyclohexyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Aquatic Chronic 2 (96.9%)
Not Classified
Flammable liquids - Category 4
Toxicology
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-tert-butylcyclohexyl acetate as described in this fragrance ingredient safety assessment. Target data show that it is not genotoxic, provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and reproductive toxicity endpoints, and show that there are no safety concerns for skin sensitization under the current declared levels of use. 2-tert-butylcyclohexyl acetate is not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material and the exposure is below the TTC (1.4 mg/day).
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesDeodorizer
Industry UsesFragrance
Household ProductsInformation on 452 consumer products that contain 2-T-Butylcyclohexyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Solvent
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate: ACTIVE
Applications
UsesVerdox is used in preparation method of Sodium Bicarbonate injection.
Preparation methods
PreparationO-TERT-BUTYLCYCLOHEXYL ACETATE is prepared by Aatylation of 2-terfiary-Butyl cyclohexanol (Verdol).
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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