Basic information
- CAS
4927-39-3- Standard SMILES
CC(=O)CC(C)(C)C1CCCCC1- InChIKey
OAFJAALOFJVHMK-UHFFFAOYSA-N- Molecular formula
- C12H22O
- Average molar mass
- 182.3 g/mol
- Monoisotopic mass
- 182.16706532
Names & identifiers
- Preferred name
- 2-Pentanone, 4-cyclohexyl-4-methyl-
- IUPAC
- 4-cyclohexyl-4-methylpentan-2-one
- English name
- 4-cyclohexyl-4-methylpentan-2-one
- Molecular formula
- C12H22O
- Molecular weight
- 182.3
Names & synonyms
4927-39-34-Cyclohexyl-4-methyl-pentan-2-one2-Pentanone, 4-cyclohexyl-4-methyl-4-Cyclohexyl-4-methyl-2-pentanoneVETIVALDTXSID8047682UNII-D21000AYE2D21000AYE2EINECS 225-562-6NSC 240005NSC-240005DTXCID6027682
Show more names
vetiver pentanone4-Cyclohexyl-4-methylpentan-2-on4-Methyl-4-cyclohexyl-2-pentanone
RefChem:88974225-562-64-Cyclohexyl-4-methylpentan-2-oneMFCD00464125NSC240005SCHEMBL538596CHEMBL3182057OAFJAALOFJVHMK-UHFFFAOYSA-N
Database identifiers
- CAS
4927-39-3- PubChem CID
- 78640
- DTXSID
DTXSID8047682- ChEMBL
CHEMBL3182057- UNII
- D21000AYE2
- EC Number
- 225-562-6
- Nikkaji
- J68.888F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Cyclohexyl methyl pentanone) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 245 ℃[at · 245℃[at 101 325 Pa]
- Density
- 0.915 · 0.915[at 20℃]
- vapor pressure
- 29 Pa · 29Pa at 20℃
- Flash point
- 93.3 ° · >93.3°
- Odor
- 100 % · at 100.00 %. floral woody vetiver waxy
- Odor Type
- floral
- Water Solubility
- 51.6 mg/L · 51.6mg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.36 at · 4.36 at 22.7℃
- FDA UNII
- 21000 AYE2 · D21000AYE2
- EPA Substance Registry System
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 < 0.1% (1 of 1540) of reports.
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1540 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Pentanone, 4-cyclohexyl-4-methyl-
REACH registered substance: 4-cyclohexyl-4-methylpentan-2-one (EC: 225-562-6)
2-Pentanone, 4-cyclohexyl-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H411-H315
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Pentanone, 4-cyclohexyl-4-methyl-: ACTIVE
Suppliers5 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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