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Substance Name: Hexamethylene diisocyanate
RN: 822-06-0
UNII: 0I70A3I1UF
InChIKey: RRAMGCGOFNQTLD-UHFFFAOYSA-N

Molecular Formula

  • C8-H12-N2-O2

Molecular Weight

  • 168.1948
 

Classification Codes

Classification Codes

  • Agricultural Chemical
  • Air Pollutants
  • Air Pollutants, Occupational
  • Cross-Linking Reagents
  • Environmental Pollutants
  • Indicators and Reagents

Superlist Classification Codes

  • Reportable Quantity (RQ) = 100 lb
  • TWA (0.005 ppm)

Names and Synonyms

Name of Substance

  • 1,6-Hexamethylene diisocyanate
  • Hexamethylene diisocyanate

Synonyms

  • 1,6-Diisocyanatohexane
  • 1,6-Hexamethylene diisocyanate
  • 1,6-Hexanediol diisocyanate
  • 1,6-Hexylene diisocyanate
  • 4-04-00-01349 (Beilstein Handbook Reference)
  • AI3-28285
  • BRN 0956709
  • CCRIS 8431
  • EC 212-485-8
  • EINECS 212-485-8
  • HDI
  • Hexamethylendiisokyanat
  • Hexamethylendiisokyanat [Czech]
  • Hexamethylene-1,6-diisocyanate
  • Hexane 1,6-diisocyanate
  • Hexane, 1,6-diisocyanato-
  • HMDI
  • HSDB 6134
  • Isocyanic acid, diester with 1,6-hexanediol
  • Metyleno-bis-fenyloizocyjanian
  • Metyleno-bis-fenyloizocyjanian [Polish]
  • NSC 11687
  • Szesciometylenodwuizocyjanian
  • Szesciometylenodwuizocyjanian [Polish]
  • TL 78
  • UNII-0I70A3I1UF

Systematic Names

  • Hexamethylene diisocyanate
  • Hexane, 1,6-diisocyanato-
  • Isocyanic acid, hexamethylene ester (8CI)

Superlist Names

  • HDI
  • Hexamethylene diisocyanate
  • Hexamethylene diisocyanate [UN2281] [Poison]
  • Hexamethylene diisocyanate, 1,6-
  • Hexamethylene-1,6-diisocyanate
  • Hexamethylene-1,6-diisocyanate [Diisocyanates]
  • Isocyanic acid, hexamethylene ester
  • UN2281

Registry Numbers

CAS Registry Number

  • 822-06-0

FDA UNII

  • 0I70A3I1UF

Other Registry Numbers

  • 1196968-38-3
  • 1199811-16-9
  • 133394-59-9
  • 243121-01-9
  • 280144-19-6
  • 53192-27-1
  • 57350-77-3
  • 63525-90-6
  • 66368-96-5
  • 824958-44-3
  • 88357-62-4

System Generated Number

  • 0000822060

Structure Descriptors

InChI

1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

InChIKey

RRAMGCGOFNQTLD-UHFFFAOYSA-N

Smiles

C(CCCN=C=O)CCN=C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 30mg/m3 (30mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 74, 1982.
mouse LD50 intravenous 5600ug/kg (5.6mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07805,
mouse LD50 oral 350mg/kg (350mg/kg)   Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 39, Pg. 202, 1980.
rabbit LD50 skin 570uL/kg (0.57mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat LCLo inhalation 60mg/m3/4H (60mg/m3) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 12(10), Pg. 40, 1968.
rat LD50 oral 710uL/kg (0.71mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -6.70E+01 deg C   EXP
Boiling Point 255 deg C   EXP
log P (octanol-water) 3.200 (none)   EST
Water Solubility 117 mg/L 25 EST
Vapor Pressure 0.030 mm Hg 25 EST
Henry's Law Constant 4.80E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.74E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.