Basic information
- CAS
16938-22-0- Standard SMILES
CC(CCN=C=O)CC(C)(C)CN=C=O- InChIKey
ATOUXIOKEJWULN-UHFFFAOYSA-N- Molecular formula
- C11H18N2O2
- Average molar mass
- 210.27 g/mol
- Monoisotopic mass
- 210.13682782
Overview
2,2,4-trimethylhexamethylene diisocyanate is a yellow liquid.
Names & identifiers
- Preferred name
- 1,6-Diisocyanato-2,2,4-trimethylhexane
- IUPAC
- 1,6-diisocyanato-2,2,4-trimethylhexane
- English name
- 2,2,4-trimethylhexa-1,6-diyl diisocyanate
- Molecular formula
- C11H18N2O2
- Molecular weight
- 210.27
Names & synonyms
1,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE16938-22-02,2,4-Trimethylhexamethylene diisocyanate2,2,4-Trimethylhexa-1,6-diyl diisocyanateHexane, 1,6-diisocyanato-2,2,4-trimethyl-2,2,4-Trimethyl-1,6-diisocyanatohexaneX92D8F674PEINECS 241-001-8DTXSID00446022,2,4-trimethyl-1,6-hexamethylene diisocyanate2,2,4-TRIMETHYLHEXANE 1,6-DIISOCYANATERefChem:417587
Show more names
2,2,4-Trimethyl-1,6-diisocyanatohexane.2,2,4-Trimethylhexane-1,6-diyldiisocyanate2,2,4-Trimethyl-1,6-hexanediyldiisocyanate(2,2,4-Trimethylhexane-1,6-diyl)diisocyanate2,2,4- Trimethylcyclohexamethylen-1,6-diisocyanat
DTXCID80246021,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE, (+-)-32052-51-0Hexane, 1,6-diisocyanato-2,2,4(or 2,4,4)-trimethyl-UNII-X92D8F674P2,2,4-TrimethylhexamethylenediisocyanateSCHEMBL37901SCHEMBL8772830
Database identifiers
- CAS
16938-22-0、32052-51-0- PubChem CID
- 61858
- DTXSID
DTXSID0044602- UNII
- X92D8F674P
- EC Number
- 241-001-8
- Nikkaji
- J27.138A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
Physical Description
2,2,4-trimethylhexamethylene diisocyanate is a yellow liquid.
Liquid
Physicochemical properties
- Boiling point
- 283.8 · 283.8±23.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- form
- liquid
- FDA UNII
- 92 D8F674P · X92D8F674P
- EPA Substance Registry System
- 2 · 2,2,4-Trimethylhexamethylene diisocyanate (16938-22-0)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 8 · GHS08,GHS06
- Signal word
- Danger
- Hazard statements
- 334 · H334-H319-H315-H335-H331
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Danger
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Hazard Traits - Respiratory Toxicity
Hexane, 1,6-diisocyanato-2,2,4-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1,6-diisocyanato-2,2,4-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
2,2,4-trimethylhexamethylene-1,6-di-isocyanate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity AlertsWater-Reactive
Reactivity Profile
Isocyanates and thioisocyanates, such as 2,2,4-TRIMETHYLHEXAMETHYLENE DIISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
Air and Water ReactionsContact with water or moist air generates toxic and flammable gases (amine and CO2).
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute toxicity - category 3
Acute Tox. 3 *
Safety & protection
Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS06
- Hazard statements
- H334-H319-H315-H335-H331
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 694,923 lb
Industry UsesIntermediate
General Manufacturing Information
Paint and Coating Manufacturing
Hexane, 1,6-diisocyanato-2,2,4-trimethyl-: ACTIVE
Applications
General DescriptionYellow liquid.
Suppliers2 total
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
Related reactions
10 records
Compound notes
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