ChemicalBook CAS DataBase List 873-94-9

873-94-9

Name	3,3,5-Trimethylcyclohexanone
CAS	873-94-9
EINECS(EC#)	212-855-9
Molecular Formula	C9H16O
MDL Number	MFCD00019466
Molecular Weight	140.22
MOL File	873-94-9.mol

Chemical Properties

Appearance	CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID
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.)
Fp	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	873-94-9(EPA Substance)

Safety Data

Hazard Codes	Xi
Risk Statements	R37/38:Irritating to respiratory system and skin . R41:Risk of serious damage to eyes. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S39:Wear eye/face protection . less more
WGK Germany	1
RTECS	GW2185000
TSCA	TSCA listed
HS Code	29142200
Storage Class	10 - Combustible liquids
Hazard Classifications	Eye Irrit. 2 STOT SE 3

Hazard Information

Chemical Properties

CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID

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.

Uses

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

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

Notclassified

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

Material Safety Data Sheet(MSDS)

Spectrum Detail

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