Butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
Basic information
- CAS
53504-41-9- Standard SMILES
O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO- InChIKey
ZECDNEGVMOSZJI-UHFFFAOYSA-N- Molecular formula
- C25H42N2O6
- Average molar mass
- 466.6 g/mol
- Monoisotopic mass
- 466.30428706
Names & identifiers
- Preferred name
- Butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
- IUPAC
- butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
- English name
- 2-Oxepanone, polymer with 1,4-butanediol and 1,1'-methylenebis[4-isocyanatocyclohexane]
- Molecular formula
- C25H42N2O6
- Molecular weight
- 466.3
Names & synonyms
SCHEMBL1091617ZECDNEGVMOSZJI-UHFFFAOYSA-N2-Oxepanone, polymer with 1,4-butanediol and 1,1 inverted exclamation marka-methylenebis[4-isocyanatocyclohexane]2-Oxepanone, polymer with 1,4-butanediol and 1,1'-methylenebis[4-isocyanatocyclohexane]
Database identifiers
- CAS
53504-41-9- PubChem CID
- 62061
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Oxepanone 1,4-butanediol 1,1'-methylenebis(4-isocyanatocyclohexane) polymer (53504-41-9)
- 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
Suppliers
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Related reactions
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Compound notes
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