Isophorone diisocyanate

CAS Registry Number®

4098-71-9
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CAS Name

Isophorone diisocyanate

Molecular Formula

C12H18N2O2

Molecular Mass

222.28

Cite this Page

Isophorone diisocyanate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=4098-71-9 (retrieved 2024-04-25) (CAS RN: 4098-71-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    158 °C @ Press: 10 Torr

  • Melting Point (1)

    -60 °C

  • Density (1)

    1.056 g/cm³

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

InChIKey

InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYSA-N

SMILES

C(N=C=O)C1(C)CC(N=C=O)CC(C)(C)C1

Canonical SMILES

O=C=NCC1(C)CC(N=C=O)CC(C)(C)C1

Other Names for this Substance

  • Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
  • Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
  • 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
  • 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate
  • 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane

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Deleted or Replaced CAS Registry Numbers

26602-93-7, 50974-99-7, 52985-93-0, 63793-40-8, 66708-07-4, 70936-97-9, 74091-63-7, 74520-92-6, 88778-74-9, 101701-80-8, 102771-74-4, 105439-02-9, 110648-35-6, 111093-75-5, 124961-52-0, 129212-17-5, 135454-41-0, 146282-59-9, 146665-38-5, 149579-36-2, 158750-30-2, 194936-84-0, 201046-13-1, 1186289-22-4, 1199811-14-7, 1211316-62-9, 1548444-15-0, 1899018-41-7, 1973479-17-2

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