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General information

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Reference substance information

IUPAC name:
(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane; (1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
Synonyms
Names:
Isocyanic acid, 1,3-cyclohexylenedimethylene ester, trans- (8CI)
Identifier:
PubChem
1,3-Bis(isocyanatomethyl)cyclohexane, (E)-
Identifier:
PubChem
trans-1,3-Bis(isocyanatomethyl)cyclohexane

CAS information

CAS number:
10339-96-5

Molecular and structural information

Molecular formula:
C10 H14 N2 O2
Molecular weight:
194.234
SMILES notation:
C1CC(CC(C1)CN=C=O)CN=C=O (canonical smiles)

C1C[C@@H](C[C@H](C1)CN=C=O)CN=C=O (isomeric smiles for the 1S,3S enantiomer)
C1C[C@H](C[C@@H](C1)CN=C=O)CN=C=O (isomeric smiles for the 1R,3R enantiomer)
InChl:
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10-/m0/s1 (for the 1S,3S enantiomer)
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10-/m1/s1 (for the 1R,3R enantiomer)
Structural formula:
Chemical structure