Hexane, 1,6-diisocyanato-2,4,4-trimethyl-

HCID 61807CAS 15646-96-5

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Basic information

Standard SMILES: CC(CN=C=O)CC(C)(C)CCN=C=O
InChIKey: QGLRLXLDMZCFBP-UHFFFAOYSA-N
Molecular formula: C11H18N2O2
Average molar mass: 210.27 g/mol
Monoisotopic mass: 210.13682782

Names & identifiers

Preferred name: Hexane, 1,6-diisocyanato-2,4,4-trimethyl-
IUPAC: 1,6-diisocyanato-2,4,4-trimethylhexane
English name: TRIMETHYL-1,6-HEXAMETHYLENE DIISOCYANATE
Molecular formula: C11H18N2O2
Molecular weight: 210.27

Names & synonyms

15646-96-52,4,4-Trimethylhexamethylene diisocyanateHexane, 1,6-diisocyanato-2,4,4-trimethyl-2,4,4-TRIMETHYL-1,6-DIISOCYANATOHEXANEEINECS 239-714-4DTXSID70864611RefChem:146114DTXCID708131091,6-diisocyanato-2,4,4-trimethylhexane2,4,4-Trimethylhexa-1,6-diyl diisocyanate2,4,4-trimethylhexamethylenediisocyanate2,4,4-trimethylhexamethylenediisocyanate [Diisocyanates]

Show more names

2,4,4-trimethylhexane-1,6-diisocyanate1,6-diisocyanato-2,4,4-trimethyl-hexan1,6-diisocyanato-2,4,4-trimethyl-HexaneHEXANE,1,6-DIISOCYANATO-2,4,4-TRIMETHYL-2,4,4-Trimethylhexane-1,6-diyldiisocyanate(2,4,4-Trimethylhexane-1,6-diyl)diisocyanate

trimethyl-1,6-hexamethylene diisocyanateSCHEMBL27676SCHEMBL28747627DB-276675NS00051135

Database identifiers

CAS: 15646-96-5
PubChem CID: 61807
DTXSID: DTXSID70864611
EC Number: 239-714-4
Nikkaji: J27.139J

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 274

Physicochemical properties

Boiling point: 283.8 · 283.8±23.0 °C(Predicted)
Density: 0.97 · 0.97±0.1 g/cm3(Predicted)
EPA Substance Registry System: 2 · 2,4,4-Trimethylhexamethylene diisocyanate (15646-96-5)
Symbol(GHS): 8 · GHS08,GHS06
Signal word: Danger
Hazard statements: 335 · H335-H334-H331-H319-H315
Precautionary statements: 261 · P261-P285-P304+P341-P342+P311-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS08,GHS06
Hazard statements: H335-H334-H331-H319-H315
Precautionary statements: P261-P285-P304+P341-P342+P311-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P