2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
Basic information
- CAS
59151-19-8- Standard SMILES
CCCCCC1CC(=O)C=C(C)C1C(=O)OCC- InChIKey
ZJLHQWGPVWXKME-UHFFFAOYSA-N- Molecular formula
- C15H24O3
- Average molar mass
- 252.35 g/mol
- Monoisotopic mass
- 252.17254462
Names & identifiers
- Preferred name
- 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
- IUPAC
- ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
- English name
- CALYXOL
- Molecular formula
- C15H24O3
- Molecular weight
- 252.35
Names & synonyms
59151-19-8Ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylateEthyl 2-methyl-6-pentyl-4-oxocyclohex-2-enecarboxylateEINECS 261-629-62-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl esterDTXSID40866743Ethyl 2-methyl-6-pentyl-4-oxocyclohex-2-ene-1-carboxylateRefChem:470877DTXCID70814999261-629-6CALYXOLautumn carboxylate
Show more names
ETHYL-2-METHYL-6-PENTYL-4-OXOCYCLOHEX-2-ENE CARBOXYLATE2-Methyl-4-oxo-6-pentyl-2-cyclohexene-1-carboxylic acid ethyl ester2-METHYL-4-OXO-6-PENTYL-2-CYCLOHEXENE-1-CARBOXYLIC ACI ETHYL ESTER,57-63% ,30-37%
SCHEMBL669803ZJLHQWGPVWXKME-UHFFFAOYSA-NSTL560863AKOS030505779NS00012432ethyl 3-methyl-5-pentyl-2-cyclohexenone-4-carboxylateethyl 2-methyl-4-oxo-6-pentylcyclohex-2-enecarboxylateEthyl 2-methyl-4-oxo-6-pentyl-2-cyclohexene-1-carboxylate
Database identifiers
- CAS
59151-19-8- PubChem CID
- 100968
- DTXSID
DTXSID40866743- EC Number
- 261-629-6
- Nikkaji
- J308.631C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 331
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 315 ℃ · 315℃ at 101.3kPa
- vapor pressure
- 0.005 Pa · 0.005Pa at 20℃
- form
- Liquid
- Odor
- 100 % · at 100.00 %. sweet anise floral clean autumn jasmin
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.3 · 3.3-3.4 at 35℃ and pH7
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester (59151-19-8)
- Hazard statements
- 412 · H412
- Precautionary statements
- 273 · P273-P501
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 15.4% (235 of 1524) of reports.
H412 (84.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1524 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
REACH registered substance: Ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate (EC: 261-629-6)
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 3 (84.6%)
Safety data
- tsca
- TSCA listed
- Hazard statements
- H412
- REACH Registrations
- Active
- Precautionary statements
- P273-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester: ACTIVE
Suppliers
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Related reactions
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Compound notes
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