Isophorone - Materials / Alfa Chemistry

NAVIGATION

Isophorone

PRICE INQUIRY

Catalog Number

ACMA00016996

Product Name

Isophorone

Category

Polymers

Description

Isophorone appears as a clear colorless liquid, with a camphor-like odor. Less dense than water and insoluble in water. Boiling point 420°F. Flash point near 200°F. Contact irritates skin and eyes. Toxic by ingestion. Used as a solvent and in pesticides.;Liquid;Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;Clear colourless liquid; peppermint-like odour;Colorless to white liquid with a camphor-like odor.;Colorless to white liquid with a peppermint-like odor.

IUPAC Name

3,5,5-trimethylcyclohex-2-en-1-one

Molecular Weight

138.21g/mol

Molecular Formula

C9H14O;C9H14O

Canonical SMILES

CC1=CC(=O)CC(C1)(C)C

InChI

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChI Key

HJOVHMDZYOCNQW-UHFFFAOYSA-N

Boiling Point

419.4 °F at 760 mm Hg (NTP, 1992);215.2 °C;215.32 °C;215 °C;419.4°F;419°F

Melting Point

18 °F (NTP, 1992);-8.1 °C;-8.1 °C;-8.1 °C;-8.1°C;-8 °C;17°F;17°F

Flash Point

184 °F (NTP, 1992);184 °F (84 °C) CLOSED CUP;84 °C c.c.;184°F;184°F

Density

0.921 at 77 °F (USCG, 1999);d2020 0.92;0.9255 @ 20 °C;Relative density (water = 1): 0.92;0.919-0.927;0.92;0.92

Solubility

0.1 to 1 mg/mL at 64° F (NTP, 1992);0.09 M;12 mg/mL at 25 °C;Soluble in ether, acetone, alcohol;Has high solvent power for vinyl resins, cellulose esters, ether, and many substances soluble with difficulty in other solvents.;In water, 12,000 mg/l @ 25 °C.;12 mg/mL at 25 °C;Solubility in water, g/100ml at 25 °C: 1.2;slightly soluble in water; soluble in ether and acetone;Miscible at room temperature (in ethanol);1%

Application

Isophorone serves as a versatile solvent and intermediate in organic synthesis, widely utilized across various industrial applications. This colorless, peppermint-scented liquid is effective in dissolving vinyl resins, cellulose esters, and appears in the formulation of printing inks, paints, lacquers, adhesives, and coatings. Its solvency prowess extends to nitrocellulose and other natural and synthetic resins, providing high aromatic hydrocarbon dilution ratios, which enhance the formulation capabilities at ambient conditions. Beyond solvent applications, isophorone acts as a precursor in producing polymers, including polyurethanes, through chemical reactions that transform it into valuable derivatives like isophorone diamine and isophorone diisocyanate. Additionally, its role as a plant metabolite and flavoring agent underscores its diverse utility, with manufacturing primarily via the self-condensation of acetone, contributing significantly to the global production landscape.

Color/Form

Water-white liquid;Colorless to white-liquid.;Clear liquid

Complexity

187

Covalently-Bonded Unit Count

EC Number

201-126-0

Exact Mass

138.104465g/mol

Formal Charge

Heat of Vaporization

43.4 kJ/mol

Heavy Atom Count

ICSC Number

0169

Log P

1.7 (LogP);1.70;log Kow = 1.70;1.70;1.67

MeSH Entry Terms

diisophorone;isophorone

Monoisotopic Mass

138.104465g/mol

NSC Number

403657;4881

Odor

Peppermint-like odor;Camphor-like

Other Experimental

PERCENT IN SATURATED AIR: 0.06;CONVERSION FACTORS: 1 PPM= 5.65 MG/CU M; 1 MG/L= 177 PPM;Bulk density: 7.7 lb/gal @ 20 °C;1 mg/cu m = 0.18 ppm; 1 ppm = 5.65 mg/cu m

Refractive Index

n20D 1.4759;Index of refraction: 1.4766 @ 18 °C/D;1.474-1.481

Rotatable Bond Count

RTECS Number

GW7700000

UNII

2BR99VR6WA

UN Number

1993;1993

Vapor Density

4.77 (NTP, 1992) (Relative to Air);4.77 (Air= 1);Relative vapor density (air = 1): 4.8;4.77

Vapor Pressure