Hexamethylenediamine

HCID 16402

Basic information

CAS
124-09-4
Standard SMILES
NCCCCCCN
InChIKey
NAQMVNRVTILPCV-UHFFFAOYSA-N
Molecular formula
C6H16N2
Average molar mass
116.2 g/mol
Monoisotopic mass
116.13134851

Overview

Hexamethylenediamine, solid is a colorless crystalline solid. It is soluble in water. It is corrosive to metals and tissue. Produces toxic oxides of nitrogen during combustion.

Names & identifiers

Preferred name
Hexamethylenediamine
IUPAC
hexane-1,6-diamine
English name
Hexamethylenediamine
Molecular formula
C6H16N2
Molecular weight
116.2

Names & synonyms

1,6-HexanediamineHexamethylenediamine124-09-4HEXANE-1,6-DIAMINEHMDAHEXAMETHYLENE DIAMINE1,6-Hexylenediamine1,6-Diamino-n-hexanediaminohexaneHexane, 1,6-diamino-NCI-C61405HEX-NH2
Show more names
1,6-Hexamethylenediamine1,6-DIAMINOHEXANEHEXANEDIAMINEHexamethylendiamineHexylenediamine1,6-diamino-hexan
NSC 9257CCRIS 6224H2N(CH2)6NH2HSDB 189DTXSID5024922UNII-ZRA5J5B2QWEINECS 204-679-6BRN 1098307

Database identifiers

CAS
124-09-4、73398-58-0
PubChem CID
16402
DTXSID
DTXSID5024922
ChEMBL
CHEMBL303004
ChEBI
CHEBI:39618
UNII
ZRA5J5B2QW
EC Number
204-679-6
Nikkaji
J10.055B

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
52 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
8

Experimental & physicochemical properties

Chemical Classes · 2 items

Nitrogen Compounds -> Amines, Aliphatic

Corrosives

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
Odor · 2 items

ODOR OF PIPERIDINE

Weak, fishy

Density · 4 items

(anhyd.) 0.799 at 140.0 °F (70% soln.) 0.933 at 20 °C (USCG, 1999)

(anhyd) 0.799 at 60 °C (liquid)

Relative density (water = 1): 0.93

0.799 at 140 °F (70% sol), 0.933 at 20 °C

Color/Form · 2 items

COLORLESS LEAFLETS

RHOMBIC BIPYRAMIDAL PLATES

Physicochemical properties

Melting point
42 · 42-45 °C(lit.)
Boiling point
204 · 204-205 °C
Density
0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
vapor density
4 · 4 (vs air)
vapor pressure
0.25 hPa · 0.25 hPa (20 °C)
refractive index
20 · n20/D 1.439(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H302+H312 (38.6%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 5 items

Chemical: 1,6-Hexanediamine

1,6-Hexanediamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Hexanediamine 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)

Status: Active Update: 05-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16081

1,6-Hexanediamine: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - 1,6-Hexanediamine: Human health tier II assessment
DOT Label · 2 items

Corrosive

Corrosive

Fire Hazards · 5 items

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· Combustible material: may burn but does not ignite readily.

· Combustible material: may burn but does not ignite readily.

Combustible.

Fire PotentialCOMBUSTIBLE WHEN EXPOSED TO HEAT OR FLAME...
Health Hazards · 4 items

Vapors cause irritation of eyes and respiratory tract. Liquid irritates eyes and skin, may cause dermatitis. (USCG, 1999)

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

Safety & protection

Fire Fighting · 3 items

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Use water in large amounts, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.

Rinse skin with plenty of water or shower. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rest. Refer for medical attention .

Accidental Release Measures · 4 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 4 items

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

General First Aid:

General First Aid:

Safe StorageSeparated from strong oxidants and strong acids. Well closed.
Exposure Control and Personal Protection · 2 items

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Wear positive pressure self-contained breathing apparatus (SCBA).

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 286(SRC), determined from a structure estimation method(2), indicates that hexamethylene diamine is expected to have moderate mobility in soil(SRC). Volatilization of hexamethylene diamine is not expected from moist soil surfaces(SRC) given an estimated Henry's Law constant of 3.2X10-9 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Volatilization of hexamethylene diamine from dry soil surfaces is not expected(SRC) based on an extrapolated vapor pressure of 0.12 mm Hg(SRC) at 25 °C(4). Biodegradation is expected to be an important environmental fate process for this compound(SRC). Standard BOD dilution techniques with activated sludge indicate that hexamethylene diamine biodegrades under aerobic conditions(5-7).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 286(SRC), determined from a structure estimation method(2), indicates that hexamethylene diamine is expected to adsorb to suspended solids and sediment in water(SRC). Hexamethylene diamine is not expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 3.2X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). An experimental pKa value of 11(5), indicates that hexamethylene diamine will not dissociate significantly at environmentally important pH values(SRC). Biodegradation is expected to occur slowly in aqueous environments(SRC). Degradation rates of 4% and 10% were observed for hexamethylene diamine (50 ppm) incubated in water from the Mino River, Japan and seawater off the coast of Japan over a 3 day incubation period(6). According to a classification scheme(7), an estimated BCF value of 1(3,SRC), from an estimated log Kow of 0.35(8,SRC), suggests that bioconcentration in aquatic organisms is low(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), hexamethylene diamine, which has an extrapolated vapor pressure of 0.12 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase hexamethylene diamine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 6 hours(3,SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol, through the skin and by ingestion.
Signs and Symptoms · 4 items

Burning sensation. Cough. Laboured breathing. Shortness of breath. Sore throat. Symptoms may be delayed.

MAY BE ABSORBED! Redness. Skin burns. Pain. Blisters.

Redness. Pain. Severe deep burns.

Abdominal cramps. Abdominal pain. Burning sensation. Shock or collapse.

Ongoing Test Status · 1 item

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. /1,6-Hexanediamine dihydrochloride/ [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=6055-52-3]

ICSC Environmental DataThe substance is toxic to aquatic organisms.

Safety data

F
10-34
wgk
3
tsca
TSCA listed
rtecs
MO1180000
ridadr
UN 2280 8/PG III (HEXAMETHYLENEDIAMINE, SOLID)
hs_code
2921 22 00

Chemistry & industry

Pharmacology

Absorption, Distribution and Excretion · 3 items

.../HEXAMETHYLENE IS/ ABSORBED THROUGH THE SKIN.

Following oral administration of (14)C-labeled 1,6-diaminohexane to male rats, approx 20% of the administered dose was recovered as (14)CO2 after 72 hr. Urinary and fecal excretion accounted for 47 and 27% of the administered radioactivity, respectively. Of several tissues examined, the highest concn of residual radioactivity were found in the prostate at 24 and 72 hr post-administration.

An isocyanate generation apparatus was developed and stable isocyanate atmospheres were obtained. At a concn of 5 ug 1,6-hexamethylene diisocyanate (HD) per cu m the precision was found to be 7% (n = 5). Three volunteers were each exposed to the different concn of HI (11.9, 20.5, and 22.1 micrograms/ cu m) and three concns of isophorone diisocyanate (IPDI) (12.1, 17.7, and 50.7 micrograms/cu m), in an exposure chamber. The duration of the exposure was 2 hr. Urine and blood samples were collected, and hydrolyzed under alkaline conditions to the HI and IPDI corresponding amines, 1,6-hexamethylene diamine (HDA) and isophorone diamine (IPDA), determined as their pentafluoropropionic anhydride amides (HDA-PFPA and IPDA-PFPA). The HDA- and IPDA-PFPA derivatives were analyzed using liquid chromatography mass spectrometry with thermospray monitoring negative ions. When working up samples from the exposed persons without hydrolysis, no HDA or IPDA was seen. The average urinary excretion of the corresponding amine was 39% for HI and 27% for IPDI . An association between the estimated inhaled dose and the total excreted amount was seen. The average urinary elimination half-time for HDA was 2.5 hr and for IPDA, 2.8 hr. The hydrolysis condition giving the highest yield of HDA and IPDA in urine was found to be hydrolysis wi the 3 M sodium hydroxide during 4 hr. No HDA or IPDA could be found in hydrolyzed plasma (< ca 0.1 micrograms/l) .

Uses & manufacturing

Uses · 3 items

Used as an intermediate to make polyamides with applications in fiber, plastics, polyurethane coatings and adhesives, specialty nylons (monofilaments and inks), and specialty chemicals (biocides, petroleum additives, and phenol purification); [eChemPortal: SIDSUNEP]

CHEM INT FOR NYLON-TYPE POLYAMIDE RESINS

Used to prepare hexamethylene diisocyanate.

U.S. Exports · 2 items

(1972) NEGLIGIBLE

(1984) 9.99X10+9 g

U.S. Imports · 3 items

(1972) 1.68X10+8 GRAMS

(1975) 7.31X10+6 GRAMS

(1984) 7.78x10+7 g

U.S. Production · 4 items

2023: 1,000,000,000 - <2,500,000,000 lb

(1972) 3.88X10+11 GRAMS

(1975) 3.40X10+11 GRAMS

Capacity (Jan 1, 1996): Total capacity 1330 million lbs. 930 million lbs (adiponitrile from butadiene); 200 million lbs (adiponitrlie from acrylonitrile); 200 million lbs (transferred adiponitrile).

Consumption Patterns88% USED IN PRODN OF NYLON 66; 12% USED IN OTHER APPLICATIONS INCLUDING THE PRODN OF NYLON 610 AND 612 (1972)
Industry UsesIntermediate
Applications · 3 items

DescriptionHMDA is a hygroscopic, colorless solid (pel-letsorflakes). Weak, fishy odor. odor thresh-old = 0.004 mg/m';Molecular weight = 116.13; Boilingpoint = 199℃; FreezingMelting point = 39- 42℃; Flashpoint= 71℃;81℃(solution);Autoi gnitiontemperature = 310℃. Explosive limits:LEL=0.7%;UEL= 6.3%. Soluble in water.

UsesHexamethylenediamine is mainly used as a monomer to make nylon 6-6. Its derivative hexamethylene diisocyanate (HDI) is used in the production of polyurethane. It acts as a cross-linking agent in epoxy resins. Other applications include fiber, plastics, polyurethane coatings, lubricants, water treatment products and specialty chemicals (biocides, petroleum additives, and phenol purification).

General DescriptionHexamethylenediamine, solution appears as a clear colorless liquid. Burns although some effort is required to ignite. Soluble in water. Corrosive to metals and tissue. Produces toxic oxides of nitrogen during combustion. Used to make nylon.

Preparation methods

PreparationVirtually all hexamethylenediamine is now produced by the catalytic hydrogenation of adiponitrile[111-69-3] :NC(CH2)4CN + 4H2 → H2N(CH2)6NH2.

Additional notes

DefinitionChEBI: Hexamethylenediamine is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane.

Related reactions

213 records

Compound notes

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