Basic information
- CAS
94333-50-3- Standard SMILES
CCOC(=O)C1=C(CC)C(C)CCC1(C)C- InChIKey
KTRBAYCZFGTSLJ-UHFFFAOYSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Names & identifiers
- Preferred name
- 1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
- IUPAC
- ethyl 2-ethyl-3,6,6-trimethylcyclohexene-1-carboxylate
- English name
- ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
94333-50-31-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl esterEINECS 305-029-5Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylateDTXSID20869232RefChem:431628DTXCID50817246305-029-5ethyl 2-ethyl-3,6,6-trimethylcyclohexene-1-carboxylateSCHEMBL20471421KTRBAYCZFGTSLJ-UHFFFAOYSA-NETHYL 2-ETHYL-3,6,6-TRIMETHYLCYCLOHEX-1-ENE-1-CARBOXYLATE
Show more names
2-Ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylic acid ethyl ester
NS00012403
Database identifiers
- CAS
94333-50-3- PubChem CID
- 175609
- DTXSID
DTXSID20869232- EC Number
- 305-029-5
- Nikkaji
- J326.501C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 274.6 · 274.6±19.0 °C(Predicted)
- Density
- 0.912 · 0.912±0.06 g/cm3(Predicted)
- Odor
- 100 % · at 100.00 %. tropical floral fruity
- Odor Type
- fruity
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.18 · 5.180 (est)
- EPA Substance Registry System
- 1 · 1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester (94333-50-3)
- 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
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 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 CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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