Marvin  10050913012D          

 16 16  0  0  0  0            999 V2000
    3.5743   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -5.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -7.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -7.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407   -5.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657   -5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -5.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -6.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  2  0  0  0  0
M  END
> <ID>
CHEBI:53214

> <NAME>
isophorone diisocyanate

> <DEFINITION>
A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.

> <STAR>
3

> <SYNONYM>
Isophorone diisocyanate; Isophorone diamine diisocyanate; Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester; IPDI; 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate

> <IUPAC_NAME>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <FORMULA>
C12H18N2O2

> <MASS>
222.28350

> <MONOISOTOPIC_MASS>
222.13683

> <CHARGE>
0

> <SMILES>
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

> <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>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4098-71-9

> <CHEMIDPLUS>
4098-71-9

> <WIKIPEDIA_ACCESSION>
Isophorone_diisocyanate

> <PUBMED_CITATION>
1447476; 19851844; 20817708; 22237013; 23218325; 23394610; 23484438; 23548862; 23564646; 23648023

$$$$