Basic information
- CAS
3608-11-5- Standard SMILES
CC(=O)C1CC2C(C=C1C)C2(C)C- InChIKey
DXLORVVCLBWYCC-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
- IUPAC
- 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl)ethanone
- English name
- 4-ACETYL CARENE
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
Acetylcarene3608-11-54-Acetyl-2-careneEthanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-Car-2-en-4-yl methyl ketoneDTXSID00863218EINECS 222-771-43,7,7-Trimethyl-4-acetylbicyclo(4.1.0)hept-2-eneEthanone, 1-(4,7,7-trimethylbicyclo(4.1.0)hept-4-en-3-yl)-RefChem:592481DTXCID40811874Ethanone, 1-(4,7,7-trimethylbicyclo4.1.0hept-4-en-3-yl)-
Show more names
CARENKO4-ACETYL CARENECARENYLMETHYLKETON4-Acetylcaran-2-eneCar-2-en-4-ylmethylketoncar-2-en-4-ylmethylketone
222-771-4ACETYL CARENE3-acetyl-4,7,7-trimethylbicyclo[4.1.0]hept-4-eneherbal careneEINECS 263-574-32-Carene, 4-acetyl-(+)-4-acetyl-2-carene1-(3,7,7-Trimethylbicyclo(4.1.0)heptenyl)ethanone
Database identifiers
- CAS
3608-11-5、62501-24-0- PubChem CID
- 44079
- DTXSID
DTXSID00863218
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Acetylcarene) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 105 °C · 105 °C(Press: 8 Torr)
- Density
- 0.957 · 0.957±0.06 g/cm3(Predicted)
- color
- A colourless to slightly yellow liquid.
- Odor
- 10 % · at 10.00 % in dipropylene glycol. herbal dry woody clary sage thyme petitgrain lavender
- Odor Type
- herbal
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.81 · 2.810 (est)
- EPA Substance Registry System
- 1 · Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)- (3608-11-5)
- TSCA
- TSCA listed
- Toxicity
- 50 value · The acute oral LD50 value in rats was reported as 3-1 . The acute dermal LD50 value in rabbits was reported as > 5 g/kg
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 Information
Chemical: Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
Ethanone, 1-(4,7,7-trimethylbicyclo4.1.0hept-4-en-3-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Toxicity
- The acute oral LD50 value in rats was reported as 3-1 . The acute dermal LD50 value in rabbits was reported as > 5 g/kg
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationEthanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationBy reacting acetic anhydride and A3 -carene.
Related reactions
1 records
Compound notes
Loading…