Isophorone CAS#78-59-1

CAS Number: 78-59-1
Chemical Formula: C9H14O
Synonyms:

FEMA 3553
ISOPHORONE
ISOPHORONE 97+%

Appearance: Transperant Liquid

MOQ (Minimum Order Quantity): 1 FCL (Full Container Load)

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Product Details

Isophorone CAS#78-59-1

Isophorone (chemical formula: C9H14O) has its full name being 3, 5, 5-Trimethyl-2-cyclohexen-1-one. It is a kind of α, β-unsaturated cyclic ketone, and is a flavoring ingredient existing in cranberries and saffron. Isophorone can be used as a solvent in some printing inks, paints, lacquers, adhesives, copolymers, coatings, finishings and pesticide. It can also act as an intermediate in organic synthesis as well as the ingredient in wood preservatives and floor sealants. It is mainly manufactured through the self-condensation of acetone with KOH.

Isophorone Chemical Properties

Melting point	-8 °C (lit.)
Boiling point	213-214 °C (lit.)
density	0.923 g/mL at 25 °C (lit.)
vapor density	4.77 (vs air)
vapor pressure	0.2 mm Hg ( 20 °C)
refractive index	n20/D 1.476(lit.)
FEMA	3553 \| ISOPHORONE
Fp	184 °F
storage temp.	Store below +30°C.
solubility	14.5g/l
form	Liquid
color	Clear colorless to yellow
Odor	Like camphor.
Odor Type	woody
biological source	synthetic
explosive limit	0.8-3.8%(V)
Water Solubility	Soluble in water (12g/L).
Merck	14,5196
JECFA Number	1112
BRN	1280721
Henry's Law Constant	(x 10-6 atmm3/mol): 5.8 (calculated, U.S. EPA, 1980a)
Exposure limits	TLV-TWA 25 mg/m3 (5 ppm); IDLH 800 ppm.
Stability:	Stable. Substances to be avoided include strong bases, strong acids and strong oxidizing agents.
InChI	1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey	HJOVHMDZYOCNQW-UHFFFAOYSA-N
SMILES	CC1=CC(=O)CC(C)(C)C1
LogP	1.67-1.7 at 20℃
CAS DataBase Reference	78-59-1(CAS DataBase Reference)
NIST Chemistry Reference	2-Cyclohexen-1-one, 3,5,5-trimethyl-(78-59-1)
EPA Substance Registry System	Isophorone (78-59-1)
ECETOC JACC REPORT	Isophorone (78-59-1)

Safety Information

Hazard Codes	Xn
Risk Statements	21/22-36/37-40
Safety Statements	13-23-36/37/39-46
OEB	A
OEL	TWA: 4 ppm (23 mg/m3)
RIDADR	UN 3082 9 / PGIII
WGK Germany	1
RTECS	GW7700000
Autoignition Temperature	864 °F
TSCA	TSCA listed
HS Code	2914 29 00
HazardClass	9
Storage Class	10 - Combustible liquids
Hazard Classifications	Acute Tox. 4 Dermal Acute Tox. 4 Oral Carc. 2 Eye Irrit. 2 STOT SE 3
Hazardous Substances Data	78-59-1(Hazardous Substances Data)
Toxicity	LD50 in male, female rats and male mice (mg/kg): 2700 ±200, 2100 ±200, 2200 ±200 orally (PB90-180225)
IDLA	200 ppm

Product Application of Isophorone CAS#78-59-1

Isophorone is used as a solvent for vinylresins and cellulose esters, and in pesticides. solvent in some printing inks, paints, lacquers and adhesives. As a cyclic unsaturated ketone, isophorone can be aromatized to 3,5-dimethylphenol or 2,3,5-trimethylphenol. Hydrogenation leads, depending on conditions, to 3,3,5-trimethylcyclohexanone or 3,3,5- trimethylcyclohexanol, from which trimethyladipic acid is obtained by oxidation [78]. Trimethyladipic acid is used for the production of 2,2,4- trimethylhexamethylenediamine, which is a precursor for polyamides and polyurethanes. Addition of hydrogen cyanide to the olefinic double bond, followed by amination of the keto group in the presence of hydrogen, gives 3,5,5-trimethyl-3-aminomethylcyclohexylamine [2855-13-2], isophorone diamine. Reaction of the latter with phosgene gives isophorone diisocyanate [4098-71-9]. Both compounds are used in large quantities for the production of polymers, mainly polyurethanes. Worldwide production capacity for isophorone is ca. 50 000 t/a.

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