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Chemistry

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Also known as: 1,6-diisocyanatohexane, 822-06-0, 1,6-hexamethylene diisocyanate, Hmdi, Hexane, 1,6-diisocyanato-, Hexane 1,6-diisocyanate
Molecular Formula
C8H12N2O2
Molecular Weight
168.19  g/mol
InChI Key
RRAMGCGOFNQTLD-UHFFFAOYSA-N
FDA UNII
0I70A3I1UF

Hexamethylene Diisocyanate
Hexamethylene diisocyanate is used as a polymerizing agent in polyurethane paints and coatings. Acute (short-term) exposure to high concentrations of hexamethylene diisocyanate in humans can cause pulmonary edema, coughing, and shortness of breath. Hexamethylene diisocyanate is also extremely irritating to the eyes, nose, and throat. Human studies have suggested that chronic (long-term) exposure to hexamethylene diisocyanate may cause chronic lung problems. Animal studies have reported respiratory effects from chronic inhalation exposure and skin irritation and sensitization from dermal exposure to hexamethylene diisocyanate. No information is available on the reproductive, developmental, or carcinogenic effects of hexamethylene diisocyanate in humans. EPA has not classified hexamethylene diisocyanate for carcinogenicity.
1 2D Structure

Hexamethylene Diisocyanate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,6-diisocyanatohexane
2.1.2 InChI
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
2.1.3 InChI Key
RRAMGCGOFNQTLD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CCCN=C=O)CCN=C=O
2.2 Other Identifiers
2.2.1 UNII
0I70A3I1UF
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,6-diisocyanatohexane

2. 1,6-hexamethylene Diisocyanate

3. 1,6-hexane Diisocyanate

4. Hdi Cpd

2.3.2 Depositor-Supplied Synonyms

1. 1,6-diisocyanatohexane

2. 822-06-0

3. 1,6-hexamethylene Diisocyanate

4. Hmdi

5. Hexane, 1,6-diisocyanato-

6. Hexane 1,6-diisocyanate

7. 1,6-hexylene Diisocyanate

8. Hexamethylene-1,6-diisocyanate

9. Hexamethylenediisocyanate

10. 1,6-hexanediol Diisocyanate

11. Isocyanic Acid, Hexamethylene Ester

12. Tl 78

13. Hdi

14. Szesciometylenodwuizocyjanian

15. Metyleno-bis-fenyloizocyjanian

16. Nsc 11687

17. Chebi:53578

18. Hexamethylene Diisocyanate, 1,6-

19. Isocyanic Acid, Diester With 1,6-hexanediol

20. 1,6-diisocyanato-hexane

21. Hexamethylene Di-isocyanate

22. 0i70a3i1uf

23. Hexamethylene 1,6-diisocyanate

24. Nsc-11687

25. Dsstox_cid_4143

26. Hexamethylene-1,6-diisocyanate [diisocyanates]

27. Dsstox_rid_77303

28. Dsstox_gsid_24143

29. 1,6-hexane Diisocyanate

30. 53895-37-7

31. Cas-822-06-0

32. Hexamethylendiisokyanat [czech]

33. Hexamethylendiisokyanat

34. Hsdb 6134

35. Einecs 212-485-8

36. Mfcd00002047

37. Un2281

38. Hexamethylene-1,6-diisocyanate (diisocyanates)

39. Szesciometylenodwuizocyjanian [polish]

40. Metyleno-bis-fenyloizocyjanian [polish]

41. Brn 0956709

42. Unii-0i70a3i1uf

43. Ai3-28285

44. Ccris 8431

45. Desmodur H

46. Hexane,6-diisocyanato-

47. 1,6-diisocyanato Hexane

48. Wln: Ocn6nco

49. Epitope Id:115018

50. Ec 212-485-8

51. Isocyanic Acid,6-hexanediol

52. Schembl15038

53. 1,6-diisocyanatohexamethylene

54. Ocn-(ch2)6-nco

55. 1,6-hexamethylene-diisocyanate

56. 1,6-diisocyanatohexane, 98%

57. Gtpl6291

58. 1,6-hexamethylene Di-isocyanate

59. Chembl1896533

60. Dtxsid4024143

61. Hexane,1,6-diisocyanate

62. Hexane, 1,6-diisocyanato-, Dimer

63. Nsc11687

64. Zinc1718505

65. Tox21_202206

66. Tox21_300161

67. Stl301890

68. Akos000120355

69. Hexamethylene Diisocyanate [hsdb]

70. Ncgc00164175-01

71. Ncgc00164175-02

72. Ncgc00164175-03

73. Ncgc00254122-01

74. Ncgc00259755-01

75. S 90

76. S-90

77. Ft-0627021

78. H0324

79. 1,6-hexamethylene Diisocyanate [inci]

80. Hexamethylene Diisocyanate [un2281] [poison]

81. A840272

82. Q418197

83. Hexamethylene Diisocyanate, Purum, >=98.0% (gc)

84. W-104184

85. Hexamethylene Diisocyanate, Puriss., >=99.0% (gc)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 168.19 g/mol
Molecular Formula C8H12N2O2
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass168.089877630 g/mol
Monoisotopic Mass168.089877630 g/mol
Topological Polar Surface Area58.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity169
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Air Pollutants

Any substance in the air which could, if present in high enough concentration, harm humans, animals, vegetation or materials. Substances include GASES; PARTICULATE MATTER; and volatile ORGANIC CHEMICALS. (See all compounds classified as Air Pollutants.)


Cross-Linking Reagents

Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other. (See all compounds classified as Cross-Linking Reagents.)


Air Pollutants, Occupational

Toxic air-borne matter related to work performed They are usually produced by the specific nature of the occupation. (See all compounds classified as Air Pollutants, Occupational.)


4.2 Absorption, Distribution and Excretion

Absorption of significant amounts of HDI into the general circulation would not be expected. Any free HDI that may reach the blood may bind to serum proteins and not be available as a free form in the blood.

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


Six males were administered an oral dose of 0.1 mg/kg HDA on 2 occasions 3 months apart, and urine was collected for several hours after dosing. Peak amounts of free HDA in single urine samples ranged from 0.080 to 0.19 mg 2-5 hours after dosing. Four of the 6 men tested had no detectable levels of HDA in their urine 10 hours after dosing; however, 2 subjects had detectable levels of HDA in the urine 15 hours after dosing. ... 1-6% of the total HDA dose was recovered in the urine. /1,6-Hexamethylene diamine/

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


5 men (age, 36-50 years; mean age, 42 years) inhaled 95-L 15 ug (0.01-0.02 ppm) of HDI in air (range, 25-29 ug/cu m or approximately 0.004 ppm) for 7.5 hours. Blood and urine samples were taken at 2-hour intervals. Beginning almost immediately after exposure, urinary levels of 1,6-hexamethylene diamine (HDA) began to accumulate in the urine. The urinary elimination rates for all men ranged from 1.1 to 1.7 ug/hr, with the average urinary level of HDA ranging from 0.01-0.03 mmol/mol creatinine for the 5-hour sample and 0.006 mmol/mol creatinine for the 10-hour sample. HDA levels were undetectable by 15 hours after exposure began (or 7.5 hours after exposure ended). The cumulative excretion of HDA over a 28hour period was 8.0-14 ug, which is about 1l-21% of the inhaled dose of HDI.

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


On the basis of the ability to acetylate an oral dose of HDA, /investigators/ determined the phenotypes of 6 individuals as either rapid or slow acetylators. The rapid acetylators excreted approximately twice as much acetylated HDA over the subsequent 15 hours as did the slow acetylators. The potential importance of this difference in excretory rates with respect to toxicity has not been investigated. However, the author suggests that after measurements of urinary metabolites have been made in conjunction with determinations of acetylation phenotypes, it would be worth considering the possibility of biological monitoring of occupation exposure to HDA and HDI.

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


4.3 Metabolism/Metabolites

Volunteers exposed to HDI in a test chamber (3.6 ppb for 7.5 hours) had the corresponding amine (1,6-hexamethylene diamine, HDA) in hydrolyzed urine. The biological half time was about 1 hour. In a similar study with lower exposures (1.7 to 3.1 ppb for 2 hours), HDA levels in urine were proportional to HDI levels in air, and the half time was 2.5 hours. HDA could not be found in unhydrolyzed urine, which suggests that this metabolite occurs as an adduct. HDA was not detected in plasma in either of these studies. HDA could be identified in hydrolyzed urine from car painters exposed to prepolymerized HDI and production workers making HDI monomers. Of 22 car painters who used HDI-based paint and wore face masks with air filters, 4 had HDA in hydrolyzed urine; none of seven controls had detectable amounts.

Montelius J ed.; Scientific Basis for Swedish Occupational Standards XXII p.65 (2001). Available from, as of March 7, 2012: https://www.inchem.org/documents/kemi/kemi/ah2001_20.pdf


Authors noted two pathways by which HDA could be metabolized: (1) to N-acetyl-1,6-hexamethylene diamine, via N-acetyl transferase, and (2) 6-aminohexanoic acid, via diamine oxidase. Both HDA metabolites may appear in the urine. /1,6-Hexamethylene diamine/

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


The hydrolysis of hexamethylene diisocyanate in water was tested in a dynamic and stationary system. Without catalysts, the reaction was very slow (< 1% in 10 min at 30 C) while the addition of simple carboxylic acid containing neutral buffers markedly catalyses the formation of 1,6-diaminohexane as the known hydrolysis product. It is suggested that the hydrolysis of inhaled hexamethylene diisocyanate in the lungs may be catalysed by bicarbonate in the blood, giving rise to amines found as urinary metabolites following occupational exposure.

Berode M et al; Toxicol Lett (AMST) 56 (1-2): 173-8 (1991)


4.4 Biological Half-Life

Six males were administered an oral dose of 0.1 mg/kg HDA on 2 occasions 3 months apart, and urine was collected for several hours after dosing. ... The elimination half-life was calculated to be approximately 1.5 hours... /1,6-Hexamethylene diamine/

DHHS/ATSDR; Toxicological Profile for Hexamethylene diisocyanate (PB/99/102543/AS) (August 1998). Available from, as of March 30, 2012: https://www.atsdr.cdc.gov/toxprofiles/index.asp


The urinary elimination was rapid, and half-time, for the concentration of 1,6-hexamethylene diamine in urine, showed an average of 1.2 hr (range 1.1-1.4 hr).

PMID:2228259 Brorson T et al; Int Arch Occup Environ Health 62 (5): 385-9 (1990)


4.5 Mechanism of Action

Study explored whether the mechanism for the irritation reaction and the toxic respiratory effect of isocyanates is due to their ability to inhibit cholinesterases. Hexamethylene diisocyanate completely inhibited purified human serum cholinesterase when added at molar ratios of 4:1 to 8:1 (isocyanate: enzyme). Enzyme inhibition was also achieved by exposure of purified cholinesterase to an atmosphere containing 1 ppm isocyanates.

PMID:6280343 BROWN WE ET AL; TOXICOL APPL PHARMACOL 63 (1): 45 (1982)


Aliphatic isocyanates are stronger inhibitors of acetylcholinesterase activity than are aromatic isocyanates. Incubation at 21-23 C for several days leads to slow & limited spontaneous reactivation of the inhibited enzyme. This enzyme inhibition may be a contributing factor in the induction of respiratory disease observed in approx 5% of workers exposed to isocyanate vapors.

PMID:6854416 DEWAIR M ET AL; J OCCUP MED 25 (4): 279-82 (1983)


Rates of reaction of hexamethylene diisocyanate (HDI) with protein, human serum albumin, were studied. The reaction of HDI with human serum albumin was quantified by combined assays of gas chromatography of the hexamethylenediamine formed after acid hydrolysis of the conjugate, & by amino acid analysis of the protein. HDI isocyanate groups reacting with the lysyl residues & other sites on the protein molecule formed at least 2 reaction products, 1 of which was easily hydrolyzable by acid & the other resistant to hydrolysis. The chemical structures proposed by these observations are similar to those of classical hapten derivatives. Such derivatives may be immunogenic &/or allergenic in some workers exposed to the vapors of these reagents.

PMID:230615 Tse CST, Pesce AJ; Toxicol Appl Pharmacol 51: 39-46 (1979)


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Hexamethylene Diisocyanate manufacturers, exporters & distributors 1

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API | Excipient name

Hexamethylene Diisocyanate

Synonyms

1,6-diisocyanatohexane, 822-06-0, 1,6-hexamethylene diisocyanate, Hmdi, Hexane, 1,6-diisocyanato-, Hexane 1,6-diisocyanate

Cas Number

822-06-0, 11142-52-2

Unique Ingredient Identifier (UNII)

0I70A3I1UF

About Hexamethylene Diisocyanate

Hexamethylene diisocyanate is used as a polymerizing agent in polyurethane paints and coatings. Acute (short-term) exposure to high concentrations of hexamethylene diisocyanate in humans can cause pulmonary edema, coughing, and shortness of breath. Hexamethylene diisocyanate is also extremely irritating to the eyes, nose, and throat. Human studies have suggested that chronic (long-term) exposure to hexamethylene diisocyanate may cause chronic lung problems. Animal studies have reported respiratory effects from chronic inhalation exposure and skin irritation and sensitization from dermal exposure to hexamethylene diisocyanate. No information is available on the reproductive, developmental, or carcinogenic effects of hexamethylene diisocyanate in humans. EPA has not classified hexamethylene diisocyanate for carcinogenicity.

Hexamethylene Diisocyanate Manufacturers

A Hexamethylene Diisocyanate manufacturer is defined as any person or entity involved in the manufacture, preparation, processing, compounding or propagation of Hexamethylene Diisocyanate, including repackagers and relabelers. The FDA regulates Hexamethylene Diisocyanate manufacturers to ensure that their products comply with relevant laws and regulations and are safe and effective to use. Hexamethylene Diisocyanate API Manufacturers are required to adhere to Good Manufacturing Practices (GMP) to ensure that their products are consistently manufactured to meet established quality criteria.

Hexamethylene Diisocyanate Suppliers

A Hexamethylene Diisocyanate supplier is an individual or a company that provides Hexamethylene Diisocyanate active pharmaceutical ingredient (API) or Hexamethylene Diisocyanate finished formulations upon request. The Hexamethylene Diisocyanate suppliers may include Hexamethylene Diisocyanate API manufacturers, exporters, distributors and traders.

Hexamethylene Diisocyanate GMP

Hexamethylene Diisocyanate Active pharmaceutical ingredient (API) is produced in GMP-certified manufacturing facility.

GMP stands for Good Manufacturing Practices, which is a system used in the pharmaceutical industry to make sure that goods are regularly produced and monitored in accordance with quality standards. The FDA’s current Good Manufacturing Practices requirements are referred to as cGMP or current GMP which indicates that the company follows the most recent GMP specifications. The World Health Organization (WHO) has its own set of GMP guidelines, called the WHO GMP. Different countries can also set their own guidelines for GMP like China (Chinese GMP) or the EU (EU GMP).

PharmaCompass offers a list of Hexamethylene Diisocyanate GMP manufacturers, exporters & distributors, which can be sorted by USDMF, JDMF, KDMF, CEP (COS), WC, API price, and more, enabling you to easily find the right Hexamethylene Diisocyanate GMP manufacturer or Hexamethylene Diisocyanate GMP API supplier for your needs.

Hexamethylene Diisocyanate CoA

A Hexamethylene Diisocyanate CoA (Certificate of Analysis) is a formal document that attests to Hexamethylene Diisocyanate's compliance with Hexamethylene Diisocyanate specifications and serves as a tool for batch-level quality control.

Hexamethylene Diisocyanate CoA mostly includes findings from lab analyses of a specific batch. For each Hexamethylene Diisocyanate CoA document that a company creates, the USFDA specifies specific requirements, such as supplier information, material identification, transportation data, evidence of conformity and signature data.

Hexamethylene Diisocyanate may be tested according to a variety of international standards, such as European Pharmacopoeia (Hexamethylene Diisocyanate EP), Hexamethylene Diisocyanate JP (Japanese Pharmacopeia) and the US Pharmacopoeia (Hexamethylene Diisocyanate USP).

Inform the supplier about your product requirements, specifying if you need a product with particular monograph like EP (Ph. Eur.), USP, JP, BP, or any other quality. In addition, clarify whether you need hydrochloride (HCl), anhydricum, base, micronisatum or a specific level of purity. To find reputable suppliers, utilize the filters and select those certified by GMP, FDA, or any other certification as per your requirement.
For your convenience, we have listed synonyms and CAS numbers to help you find the best supplier. The use of synonyms and CAS numbers can be helpful in identifying potential suppliers, but it is crucial to note that they might not always indicate the exact same product. It is important to confirm the product details with the supplier before making a purchase to ensure that it meets your requirements.
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