Encyclopedia / Organic Intermediate / Chemical Auxiliary Agent

4-TERT-PENTYLCYCLOHEXANONE

CAS：16587-71-6
MW:168.28
MF：C11H20O

4-TERT-PENTYLCYCLOHEXANONE, with the chemical formula C11H20O and CAS registry number 16587-71-6, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as tert-Pentylcyclohexanone, is characterized by its tert-pentyl and cyclohexanone functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of tert-pentyl and cyclohexanone moieties into different molecules.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4-TERT-PENTYLCYCLOHEXANONE

1.2 Synonyms: 4-(1,1-Dimethylpropyl)cyclohexanone~4-[2-(2-Methylbutyl)]cyclohexanone~4-tert-Pentylcyclohexanone; 4-(TERT.-PENTYL)-CYCLOHEXANONE; 4-(tert-Pentyl)cyclohexanone; 4-T-AMYLCYCLOHEXANONE; 4-TERT-AMYLCYCLOHEXANONE; 4-tert-pentyl-cyclohexanon; 4-t-pentylcyclohexanone; Cyclohexanone, 4-tert-pentyl-; CYCLOHEXANONE,4-tert-PENTYL; EINECS 240-642-0; ISOPENTYLCYCLOHEXANONE; MFCD00013798; ORIVONE; p-t-amyl cyclohexanone;

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1.3 CAS No.: 16587-71-6

1.4 CID: 27941

1.5 EINECS: 240-642-0

1.6 Molecular Formula: C11H20O

1.7 Inchi: InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

1.8 InChkey: DCSKAMGZSIRJAQ-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC(C)(C)C1CCC(=O)CC1

1.10 Isomers Smiles: CCC(C)(C)C1CCC(=O)CC1

2. Properties

2.1 Appearance: colourless to yellow liquid

2.2 Storage: Ambient temperatures.

2.3 Color/Form: A colourless liquid with a powerful earthy odour

2.4 Water Solubility: Soluble in alcohol. Insoluble in water.

2.5 Stability: Stable. Flammable. Incompatible with strong oxidizingagents.

2.6 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Description

4-TERT-PENTYLCYCLOHEXANONE, with the chemical formula C11H20O, has the CAS number 16587-71-6. It appears as a colorless liquid with a mild, sweet odor. The basic structure of 4-TERT-PENTYLCYCLOHEXANONE consists of a cyclohexane ring with a tert-pentyl group attached to it. This compound is insoluble in water. Safety information regarding 4-TERT-PENTYLCYCLOHEXANONE is not available at the moment.

Applicable Fields

4-TERT-PENTYLCYCLOHEXANONE is used in the field of fragrance and flavor. Its purpose in this field involves providing a specific scent or taste to various products. The mechanism of action in fragrance and flavor is based on the interaction between 4-TERT-PENTYLCYCLOHEXANONE and the olfactory or taste receptors in humans.

Storage

ConditionsStore in a cool and dry place.

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3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 977 companies from 6 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria by 194 of 977 companies. For more detailed information, please visit ECHA C&L website

Of the 4 notification(s) provided by 783 of 977 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P313, and P362

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4. Safety and Handling

4.1 Safety Profile: Mildly toxic by ingestion. A skinirritant. When heated to decomposition it emits smokeand acrid fumes. 4-TERT-PENTYLCYCLOHEXANONESupplier

4.2 Report: Reported in EPA TSCA Inventory.

4.3 Safety: Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits smoke and acrid fumes.
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RTECS: GW1960000

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4.4 Specification: 4-tert-Pentylcyclohexanone , its cas register number is 16587-71-6. It also can be called 4-(1,1-Dimethylpropyl)cyclohexanone ; 4-07-00-00096 (Beilstein Handbook Reference) ; 4-tert-Amylcyclohexanone ; AI3-39162 ; BRN 2240475 ; Cyclohexanone, 4-(1,1-dimethylpropyl)- ; EINECS 240-642-0 ; NSC 21167 ; Cyclohexanone, 4-(1,1-dimethylpropyl)- ; Cyclohexanone, 4-tert-pentyl- .

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4.5 Toxicity: ORL-RAT LD50 4700 mg kg-1, SKN-RBT LD50 4700 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

gas

IR : liquid film

LIQUID (NEAT)

Mass spectrum (electron ionization)

7. Synthesis Route

16587-71-6Total: 2 Synthesis Route

80-46-6 76 Suppliers

16587-71-6 30 Suppliers

5349-51-9 11 Suppliers

16587-71-6 30 Suppliers

8. Precursor and Product

precursor:

5349-51-9

80-46-6

product:

5349-51-9

329222-98-2

9. Computed Properties

Molecular Weight：168.28g/mol
Molecular Formula：C₁₁H₂₀O
Compound Is Canonicalized：True
Exact Mass：2.9
XLogP3-AA：168.151415257
Monoisotopic Mass：168.151415257
Complexity：160
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

BRN: 2240475

Usage: It finds its application as a masking agent and a perfuming agent in cosmetic industry.

Chemical Properties: 4-TERT-PENTYLCYCLOHEXANONE is a colorless liquid, d20 4 0.919–0.927, n20 D 1.466–1.471,with a powerful, orris-type aroma. Hydrogenation of p-tert-amylphenol over palladium in the presence of borax is described for its synthesis.
It is useful in perfume compositions for, for example, laundry detergents.

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