Conifer acetate
Basic information
- CAS
67874-72-0- Standard SMILES
CCC(C)(C)C1CCCCC1OC(C)=O- InChIKey
YEVACTAGDANHRH-UHFFFAOYSA-N- Molecular formula
- C13H24O2
- Average molar mass
- 212.33 g/mol
- Monoisotopic mass
- 212.17763
Overview
Coniferan is a carboxylic ester.
Names & identifiers
- Preferred name
- Conifer acetate
- IUPAC
- [2-(2-methylbutan-2-yl)cyclohexyl] acetate
- English name
- 2-Tertiary pentyl cyclohexanyl acetate
- Molecular formula
- C13H24O2
- Molecular weight
- 212.33
Names & synonyms
Coniferan2-tert-Pentylcyclohexyl acetateconifer acetate2-(2-Methylbutan-2-yl)cyclohexyl acetateCyclohexanol, 2-tert-pentyl-, acetateDTXSID00445734SMO7U026Famylcyclohexyl acetateNSC-21163DTXCID8024573RefChem:578642267-500-0
Show more names
CONIFERAN IFF2-tert-Pentylcyclohexylacetat2-tert-Amylcyclohexyl acetateAmylcyclohexylacetate(mixedisomers)2-Tertiary pentyl cyclohexanyl acetateORTHO TERTIARY AMYL CYCLOHEXANYL ACETATE2-(1,1-dimethylpropyl)-cyclohexanoacetate
67874-72-0[2-(2-methylbutan-2-yl)cyclohexyl] acetate2-tert-Amylcyclohexylacetate2-(1,1-Dimethylpropyl)cyclohexyl acetateCYCLOHEXANOL, 2-(1,1-DIMETHYLPROPYL)-, ACETATECyclohexanol, 2-(1,1-dimethylpropyl)-, 1-acetateUNII-4SMO7U026F2-Tertiarypentylcyclohexanyl acetate
Database identifiers
- CAS
67874-72-0- PubChem CID
- 62240
- DTXSID
DTXSID0044573- ChEMBL
CHEMBL3186045- ChEBI
CHEBI:171794- UNII
- 4SMO7U026F
- EC Number
- 267-500-0
- Nikkaji
- J287.585C
Properties
Computed structural properties
- XLogP
- 4.1
- 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
- 221
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Amylcyclohexyl acetate (mixed isomers)) -> IFRA transparency List
LogP4.770
Food AdditivesUse unspecified -> FDA Substance added to food
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 311.02 °C · 311.02°C (rough estimate)
- Density
- 0.9663 · 0.9663 (rough estimate)
- vapor pressure
- 4.24 Pa · 4.24Pa at 24℃
- refractive index
- 1.456 · 1.4560 (estimate)
- color
- A colourless liquid.
- Odor
- 100 % · at 100.00 %. balsam woody sweet fir balsam raspberry jam
- Odor Type
- balsamic
- Water Solubility
- 7.6 mg/L · 7.6mg/L at 24℃
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 2.3% (38 of 1653) of reports.
H411 (97.7%): 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 1653 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanol, 2-(1,1-dimethylpropyl)-, acetate
Cyclohexanol, 2-(1,1-dimethylpropyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 2-(1,1-dimethylpropyl)-, 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)
REACH registered substance: 2-tert-pentylcyclohexyl acetate (EC: 267-500-0)
Cyclohexanol, 2-(1,1-dimethylpropyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (97.7%)
Safety data
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1974).
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H319-H411
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 27,341 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 8 consumer products that contain Isopentyl Cyclohexyl Acetate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Other (requires additional information)
Cyclohexanol, 2-(1,1-dimethylpropyl)-, 1-acetate: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationFrom 2-tert-amylcyclohexanol(Arctander, 1969).
Additional notes
DefinitionChEBI: Coniferan is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…