ChemicalBook Product Catalog Chemical Reagents Organic reagents aliphatic ketones 3,3,5-Trimethylcyclohexanone

3,3,5-Trimethylcyclohexanone

Product Name3,3,5-Trimethylcyclohexanone
CAS873-94-9
MFC9H16O
MW140.22
EINECS212-855-9
MOL File873-94-9.mol

Chemical Properties

Melting point	-10 °C (lit.)
Boiling point	188-192 °C (lit.)
Density	0.887 g/mL at 25 °C (lit.)
vapor pressure	60-133.36Pa at 20-30.99℃
refractive index	n20/D 1.445(lit.)
Flash point	150 °F
storage temp.	Sealed in dry,Room Temperature
solubility	30g/l
form	clear liquid
color	Colorless to Almost colorless
Specific Gravity	0.889
explosive limit	1.1%(V)
Water Solubility	13 g/L (20 ºC)
BRN	507452
InChI	1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChIKey	POSWICCRDBKBMH-UHFFFAOYSA-N
SMILES	CC1CC(=O)CC(C)(C)C1
LogP	2.2-2.6 at 25℃
CAS DataBase Reference	873-94-9(CAS DataBase Reference)
NIST Chemistry Reference	Cyclohexanone, 3,3,5-trimethyl-(873-94-9)
EPA Substance Registry System	Cyclohexanone, 3,3,5-trimethyl- (873-94-9)

Safety Information

Hazard Codes	Xi
Risk Statements	37/38-41-36/37/38-36/37
Safety Statements	26-39-28A
WGK Germany	1
RTECS	GW2185000
TSCA	TSCA listed
HS Code	29142200
Storage Class	10 - Combustible liquids
Hazard Classifications	Eye Irrit. 2 STOT SE 3

MSDS

Provider	Language
3,3,5-Trimethylcyclohexanone	English
SigmaAldrich	English
ACROS	English

Usage And Synthesis

Chemical Properties

Colorless oily liquid. B.P. 167°C. Very slightly soluble in water, soluble in alcohol and oils.

Uses

3,3,5-Trimethylcyclohexanone is used as a reactant in the selective catalytic hydrogenation of organic compounds in supercritical fluids.

Uses

3,3,5-Trimethylcyclohexanone is used as a raw material for chemical syntheses e,g. monomer for specialty polycarbonate (Apec®); peroxides used as polymerization initiator. It is also used in coatings and paints to provide improved leveling, gloss and surface finish.

Preparation

3,3,5-Trimethylcyclohexanone is produced by catalytic hydrogenation of iso-Phorone.

Synthesis Reference(s)

The Journal of Organic Chemistry, 43, p. 4647, 1978 DOI: 10.1021/jo00418a024
Synthetic Communications, 15, p. 759, 1985 DOI: 10.1080/00397918508063869
Tetrahedron Letters, 29, p. 5471, 1988 DOI: 10.1016/S0040-4039(00)80789-3

Flammability and Explosibility

Not classified

Synthesis

78-59-1

873-94-9

GENERAL METHODS: Under standard hydrogenation reaction conditions, 0.015 g of catalyst was dissolved with 2 mmol of isophorone in 10 mL of ethanol. The reaction process was monitored by thin layer chromatography (TLC). After complete conversion of the isophorone, the catalyst was removed by simple filtration and the solvent was subsequently evaporated under reduced pressure to obtain pure 3,3,5-trimethylcyclohexanone.

References

[1] Tetrahedron, 1994, vol. 50, # 4, p. 973 - 978
[2] Chemical Communications, 2005, # 25, p. 3207 - 3209
[3] Green Chemistry, 2011, vol. 13, # 5, p. 1133 - 1137
[4] RSC Advances, 2013, vol. 3, # 36, p. 15608 - 15612

3,3,5-Trimethylcyclohexanone

Chemical Properties

Safety Information

MSDS

Usage And Synthesis

Preparation Products And Raw materials

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