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108-94-1

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Basic Information
CAS No.: 108-94-1
Name: Cyclohexanone
Molecular Structure:
Molecular Structure of 108-94-1 (Cyclohexanone)
Formula: C6H10O
Molecular Weight: 98.16
Synonyms: AI3-00041;Anon;Anone;CCRIS 5897;Cicloesanone;Cicloesanone [Italian];Cyclohexanon;Cyclohexyl ketone;Cykloheksanon;Cykloheksanon [Polish];Hexanon;
EINECS: 203-631-1
Density: 0.947 g/cm3
Melting Point: -16.4 °C
Boiling Point: 155.65 °C
Flash Point: 44 °C
Solubility: Water solubility: 150 g/L (10 °C)
Appearance: colourless liquid
Hazard Symbols: HarmfulXn
Risk Codes: 10-20
Safety: 25
Transport Information: UN 1915 3/PG 3
PSA: 17.07000
LogP: 1.51960
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 25 ppm (skin)
ACGIH TLV: TWA 20 ppm, STEL 50 ppm (skin); Confirmed Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
NIOSH REL: (Ketone (Cyclohexanone)) TWA 100 mg/m3
DOT Classification:  3; Label: Flammable Liquid

Analytical Methods

For occupational chemical analysis use OSHA: #01 or NIOSH: Ketones I (Desorption in CS2), 1300.

Specification

Cyclohexanone, with the CAS register number 108-94-1, is a colorless to pale yellow liquid with a pleasant odor. It is the organic compound with the formula C6H10O. Its EINECS register number is 203-631-1. Cyclohexanone is slightly soluble in water (5-10 g/100 mL), but miscible with ethanol. The substance is stable and combustible, which is incompatible with strong oxidizing agents.Cyclohexanone can form an explosive peroxide with H2O2 and react vigorously with oxidizing materials, such as nitric acid. It is easily ignited by heat, sparks or flames. It will form vapors when it is mixed with air. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas. Its container may explode when heated.

Physical properties about Cyclohexanone are: (1)ACD/LogP: 0.821; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.82; (4)ACD/BCF (pH 5.5): 2.48; (5)ACD/BCF (pH 7.4): 2.48; (6)ACD/KOC (pH 5.5): 66.58; (7)ACD/KOC (pH 7.4): 66.58; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.453; (10)Molar Refractivity: 27.801 cm3; (11)Molar Volume: 102.952 cm3; (12)Polarizability: 11.021 10-24cm3; (13)Surface Tension: 32.523998260498 dyne/cm; (14)Density: 0.953 g/cm3; (15)Flash Point: 46.667 °C; (16)Enthalpy of Vaporization: 39.248 kJ/mol; (17)Boiling Point: 155.749 °C at 760 mmHg; (18)Vapour Pressure: 2.98600006103516 mmHg at 25°C

Preparation of Cyclohexanone: Cyclohexanone can be prepared from cyclohexanol by oxidation with chromic oxide. In addition, it can be produced by the partial hydrogenation of phenol:

C6H5OH + 2 H2 → (CH2)5CO

Besides, Cyclohexanone is also produced by the oxidation of cyclohexane in air, typically using cobalt catalysts:

C6H12 + O2 → (CH2)5CO + H2O

Uses of Cyclohexanone: The great majority of Cyclohexanone is used as the precursors in production of adipic acid, caprolactam, Nylon 6,6 and Nylon 6. It can be used to make nylon, as a chemical reaction medium, and as a solvent, for instance, used in paint, especially in the paint which contains nitrocellulose, polymer or copolymer of chloroethene and polymer of methylacrylic acid ester. Cyclohexanone can also be used in dyeing and as levelling agent of faded light silk.

When you are using Cyclohexanone, you should be very cautious about it. The substance is flammable and harmful, which is harmful by inhalation. What's more, you must avoid contact with your eyes.

You can still convert the following datas into molecular structure of Cyclohexanone:
(1)Canonical SMILES: C1CCC(=O)CC1
(2)InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
(3)InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

Toxicity of Cyclohexanone:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 1900mg/kg (1900mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.
guinea pig LCLo inhalation 400ppm/4H (400ppm)   National Technical Information Service. Vol. AD-A066-307,
guinea pig LDLo intraperitoneal 760mg/kg (760mg/kg)   National Technical Information Service. Vol. AD-A066-307,
human TCLo inhalation 75ppm (75ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 282, 1943.
mammal (species unspecified) LC50 inhalation 25gm/m3 (25000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
mammal (species unspecified) LD50 oral 3gm/kg (3000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
monkey LDLo intravenous 284mg/kg (284mg/kg)   Toxicology and Applied Pharmacology. Vol. 37, Pg. 115, 1976.
mouse LCLo inhalation 19200mg/m3/90 (19200mg/m3) GASTROINTESTINAL: OTHER CHANGES Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
mouse LD50 intraperitoneal 1230mg/kg (1230mg/kg) GASTROINTESTINAL: OTHER CHANGES Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
mouse LD50 oral 1400mg/kg (1400mg/kg)   National Technical Information Service. Vol. AD-A066-307,
mouse LDLo subcutaneous 1300mg/kg (1300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: ATAXIA
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.
rabbit LD50 intraperitoneal 1540mg/kg (1540mg/kg) GASTROINTESTINAL: OTHER CHANGES Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
rabbit LD50 skin 1mL/kg (1mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rabbit LDLo oral 1600mg/kg (1600mg/kg) BEHAVIORAL: GENERAL ANESTHETIC Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 199, 1943.
rat LC50 inhalation 8000ppm/4H (8000ppm)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 18, 1974.
rat LD50 intraperitoneal 1130mg/kg (1130mg/kg) GASTROINTESTINAL: OTHER CHANGES Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
rat LD50 oral 1620uL/kg (1.62mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat LD50 subcutaneous 2170mg/kg (2170mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 415, 1943.
rat LDLo intravenous 568mg/kg (568mg/kg)   Toxicology and Applied Pharmacology. Vol. 37, Pg. 115, 1976.

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