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Benzene-1,3-dicarboxylic acid;hexanedioic acid;1-hydroxyhexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;1-isocyanato-1-[(1-isocyanatocyclohexyl)methyl]cyclohexane

HCID 178532001
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Basic informationNames & identifiersPropertiesSafety & regulationRelated reactionsCompound notes
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Basic information

CAS
71394-31-5
Standard SMILES
CCCCCC(O)OC(=O)C(C)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.O=C=NC1(CC2(N=C=O)CCCCC2)CCCCC1
InChIKey
YCPSSKWAHKEGFQ-UHFFFAOYSA-N
Molecular formula
C40H60N2O15
Average molar mass
808.9 g/mol
Monoisotopic mass
808.39936921

Names & identifiers

Preferred name
Benzene-1,3-dicarboxylic acid;hexanedioic acid;1-hydroxyhexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;1-isocyanato-1-[(1-isocyanatocyclohexyl)methyl]cyclohexane
IUPAC
benzene-1,3-dicarboxylic acid;hexanedioic acid;1-hydroxyhexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;1-isocyanato-1-[(1-isocyanatocyclohexyl)methyl]cyclohexane
English name
1,3-Benzenedicarboxylic acid, polymer with hexanedioic acid, hexanediol, 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid and 1,1-methylenebisisocyanatocyclohexane
Molecular formula
C40H60N2O15
Molecular weight
808.9088

Names & synonyms

SCHEMBL5344991YCPSSKWAHKEGFQ-UHFFFAOYSA-NDMDI/isophthalic-dimethylolpropionic acid/hexanediol pol.1,3-Benzenedicarboxylic acid, polymer with hexanedioic acid, hexanediol, 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid and 1,1-methylenebisisocyanatocyclohexane

Database identifiers

CAS
71394-31-5
PubChem CID
172797

Properties

Computed structural properties

Topological polar surface area
295 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
17
Rotatable bonds
20
Heavy atoms
57
Formal charge
0
Complexity
850

Physicochemical properties

EPA Substance Registry System
1 · 1,3-Benzenedicarboxylic acid, polymer with hexanedioic acid, hexanediol, 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid and 1,1'-methylenebis[isocyanatocyclohexane] (71394-31-5)
TSCA
TSCA listed

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

tsca
TSCA listed

Related reactions

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Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationRelated reactionsCompound notes