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Reference substances

Reference substances

Currently viewing:
IUPAC name:
1,6-diisocyanatohexane

Inventory

EC number:
212-485-8
EC name:
Hexamethylene diisocyanate
CAS number:
822-06-0
CAS number:
822-06-0
Synonyms
Names:
Hexane, 1,6-diisocyanato-
Identifier:
CAS number
822-06-0
Identifier:
CAS number
822-06-0
Identifier:
IUPAC name
1,6-diisocyanatohexane
Identifier:
other: InChl
1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Identifier:
other: SMILES notation
C(CCCN=C=O)CCN=C=O
Identifier:
other: Molecular formula
C8H12N2O2
Identifier:
other: InChl
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Identifier:
other: InChl
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 AuxInfo=1/0/N:7,11,9,12,10,8,4,1,5,2,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:12CNOCNOCCCCCC/rB:d?1;d1;;d?4;d4;;s2;s7;s5s9;s7;s8s11;/rC:12.2001,0,0;10.7125,0,0;13.783,0,0;1.5004,-5.3293,0;2.9881,-5.3293,0;0,-5.3293,0;6.0862,-2.6715,0;9.9139,-1.349,0;5.3431,-4.0203,0;3.8551,-4.0203,0;7.6279,-2.7265,0;8.3987,-1.3765,0;
Identifier:
other: SMILES notation
O=C=NCCCCCCN=C=O
Identifier:
other: SMILES notation
O=C=N\CCCCCC/N=C=O
1,6-diisocyanatohexane

Molecular and structural information

Molecular formula:
C8H12N2O2
Molecular weight:
168.193
SMILES notation:
O=C=N\CCCCCC\N=C=O
InChl:
InChI=1/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Structural formula:
Chemical structure

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