4-tert-Pentylcyclohexanone
Basic information
- CAS
16587-71-6- Standard SMILES
CCC(C)(C)C1CCC(=O)CC1- InChIKey
DCSKAMGZSIRJAQ-UHFFFAOYSA-N- Molecular formula
- C11H20O
- Average molar mass
- 168.28 g/mol
- Monoisotopic mass
- 168.15141526
Names & identifiers
- Preferred name
- 4-tert-Pentylcyclohexanone
- IUPAC
- 4-(2-methylbutan-2-yl)cyclohexan-1-one
- English name
- 4-tert-Pentylcyclohexanone
- Molecular formula
- C11H20O
- Molecular weight
- 168.28
Names & synonyms
16587-71-64-tert-Pentylcyclohexanone4-tert-AmylcyclohexanoneCyclohexanone, 4-(1,1-dimethylpropyl)-4-(1,1-Dimethylpropyl)cyclohexanoneOrivoneCYCLOHEXANONE, 4-tert-PENTYL-4-(tert-Pentyl)-cyclohexanoneNSC 21167DTXSID4047127EINECS 240-642-0isopentylcyclohexanone
Show more names
MIVION4-T-AMYLCYCLOHEXANONEP-TERT-AMYL CYCLOHEXANONE4-tert-pentyl-cyclohexanon
BRN 2240475AI3-391624-Isopentylcyclohexanone5380BWU79XNSC-21167DTXCID20271274-07-00-00096 (Beilstein Handbook Reference)RefChem:526911
Database identifiers
- CAS
16587-71-6- PubChem CID
- 27941
- DTXSID
DTXSID4047127- ChEMBL
CHEMBL3182470- UNII
- 5380BWU79X
- EC Number
- 240-642-0
- Nikkaji
- J34.009J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Fragrances
Fragrance substance (Isopentylcyclohexanone) -> IFRA amendment 51
Fragrance Ingredient (4-t-Amylcyclohexanone) -> IFRA transparency List
Physicochemical properties
- Melting point
- 96 °C · 96°C
- Boiling point
- 124 · 124-125°C 16mm
- Density
- 0.92 · 0.92
- vapor pressure
- 4.2 Pa · 4.2Pa at 24℃
- refractive index
- 1.469 · 1.4690
- Flash point
- 124 · 124-125°C/16mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Insoluble in water, soluble in alcohol and perfume materials.
- form
- Solid
- color
- A colourless liquid with a powerful earthy odour
- Odor
- Very powerful, diffusive, woody-camphoraceous odor, slightly earthy.
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 15.9% (262 of 1644) of reports.
Warning
H315 (84.1%): 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 1644 reports by companies from 8 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanone, 4-(1,1-dimethylpropyl)-
REACH registered substance: 4-tert-pentylcyclohexanone (EC: 240-642-0)
Cyclohexanone, 4-(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (84.1%)
Safety data
- tsca
- TSCA listed
- rtecs
- GW1960000
- hs_code
- 2914290090
- Toxicity
- LD50 orl-rat: 4700 mg/kg FCTXAV 12,807,74
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
Isopentylcyclohexanone
Isopentylcyclohexanone; 4-(1,1-Dimethylpropyl)cyclohexanone; 4-t-Amylcyclohexanone; 4-tert-Amylcyclohexanone; 4-tert-Pentylcyclohexanone; Cyclohexanone, 4-(1,1-dimethylpropyl)-; p-tert Amyl cyclohexanone; Orris hexanone; 4-(2-Methylbutan-2-yl)cyclohexan-1-one; Orivone (commercial name)
IFRA_STD_236.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 1 consumer products that contain Isopentylcyclohexanone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanone, 4-(1,1-dimethylpropyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.027 [Products applied to the lips]
0.0080 [Products applied to the axillae]
0.16 [Products applied to the face/body using fingertips]
0.15 [Products related to fine fragrances]
0.038 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.038 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
OccurrenceHas apparently not been reported to occur in nature.
UsesIt finds its application as a masking agent and a perfuming agent in cosmetic industry.
Preparation methods
PreparationFrom 4-tert-amylcyclohexanol by chromic acid oxidation (Arctander, 1969).
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…