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| CAS No.: | 100-97-0 |
|---|---|
| Name: | Hexamethylenetetramine |
| Article Data: | 93 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H12N4 |
| Molecular Weight: | 140.188 |
| Synonyms: | Hexamethylenetetramine(8CI);1,3,5,7-Tetraazaadamantane;Aceto HMT;Aminoform;Ammoform;Antihydral;1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane;Formamine;Formin;Heterin;HexaB;Hexamine(heterocycle);Hexasan;Methenamin;Methenamine;NSC 26346;Nocceler H;Preparation AF;Sanceler H;Sanceler HT;Uramin;Uratrine;Uritone;Urodeine;Urotropin;Urotropine;Vulkacit H;Xametrin; |
| EINECS: | 202-905-8 |
| Density: | 1.428 g/cm3 |
| Melting Point: | 280 °C (subl.)(lit.) |
| Boiling Point: | 252.704 °C at 760 mmHg |
| Flash Point: | 103.945 °C |
| Solubility: | 895 g/L (20 °C) |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | 11-42/43 |
| Safety: | 16-22-24-37 |
| Transport Information: | UN 1328 4.1/PG 3 |
| PSA: | 12.96000 |
| LogP: | -1.26820 |
| Conditions | Yield |
|---|---|
| With 1-Benzyl-1,4-dihydronicotinamide In N,N-dimethyl-formamide for 24h; Kinetics; Ambient temperature; Irradiation; other nitramines, var. solvents, var. temperatures; | 100% |
| Conditions | Yield |
|---|---|
| With borohydride exchange resin; nickel diacetate In methanol for 3h; | 100% |
hexamethylenetetramine
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; Fe(H)2(1,2-bis(dimethylphosphino)ethane)2 In tetrahydrofuran at 20 - 60℃; for 36h; Reagent/catalyst; Schlenk technique; Glovebox; Inert atmosphere; | 98% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In water Schlenk technique; Glovebox; Inert atmosphere; | 97% |
| With ammonium hydroxide at 15 - 20℃; | 83% |
| With ammonium sulfate |
formaldehyd
1,1,1,3,3,3-hexamethyl-disilazane
A
Hexamethyldisiloxane
B
hexamethylenetetramine
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 1h; | A 93% B 77% |
formaldehyd
A
1,3,5-dithiazinane
B
1,5-dithia-3,7-diazabicyclo<3.3.1>nonane
C
hexamethylenetetramine
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; hydrogen sulfide In water at 15℃; | A 4% B 44% C 29% |
| With ammonium hydroxide; hydrogen sulfide In water at 40℃; | A 5% B 19% C 42% |
N-methyl-N-(methyleneamino)methanamine
acrylonitrile
A
dimethylaminomethyleneacetonitrile
B
hexamethylenetetramine
| Conditions | Yield |
|---|---|
| With hydroquinone In acetonitrile at 100℃; for 10h; Product distribution; | A 36% B 12% |
| Conditions | Yield |
|---|---|
| With sodium hydride In cyclohexane at 180℃; for 0.583333h; | A n/a B 32% |
| Conditions | Yield |
|---|---|
| With ammonia at 40℃; for 10h; | A 12% B 27% |
methane
hexamethylenetetramine
| Conditions | Yield |
|---|---|
| With ammonia; oxygen; copper at 500 - 700℃; | |
| With silver copper; ammonia; oxygen at 500 - 700℃; |
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The Hexamethylenetetramine is an organic compound with the formula C6H12N4. The systematic name of this chemical is 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane. With the CAS registry number 100-97-0, it is also named as 1,3,5,7-tetraazaadamantane. The product's categories are Organics; Amination; Synthetic Organic Chemistry; Organic Chemicals. Besides, it is a white crystalline powder, which should be stored in a cool and ventilated place.
The Hexamethylenetetramine is used in the plastics indusrty, as a solid fuel and in some drugs. The term methenamine (an International Nonproprietary Name) is more common in its medicinal uses, and hexamine is more common in commercial uses. The primary use of Hexamethylenetetramine is in the manufacture of powdery or liquid preparations of phenolic resins and phenolic resin moulding compounds, where hexamine is added as a hardening component. These products are used as binders, e.g. in brake and clutch linings, abrasive products, non-woven textiles, formed parts produced by moulding processes, and fireproof materials. Hexamethylenetetramine is also used as an accelerator for rubber. It is used to some extent in medicine as an internal.
Physical properties about Hexamethylenetetramine are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 12.039; (4)ACD/KOC (pH 7.4): 19.127; (5)#H bond acceptors: 4; (6)Polar Surface Area: 12.96 Å2; (7)Index of Refraction: 1.731; (8)Molar Refractivity: 39.223 cm3; (9)Molar Volume: 98.175 cm3; (10)Polarizability: 15.549×10-24cm3; (11)Surface Tension: 73.069 dyne/cm; (12)Density: 1.428 g/cm3; (13)Flash Point: 103.945 °C; (14)Enthalpy of Vaporization: 49.006 kJ/mol; (15)Boiling Point: 252.704 °C at 760 mmHg; (16)Vapour Pressure: 0.019 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3,5,7-tetranitro-[1,3,5,7]tetrazocane. This reaction will need reagent 1-benzyl-1,4-dihydronicotinamide (BNAH, 1) and solvent dimethylformamide. The reaction time is 24 hours. The yield is about 100%.
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Uses of Hexamethylenetetramine: it can be used to produce 5-tert-butyl-2-hydroxy-isophthalaldehyde by heating. It will need reagent TFA with reaction time of 24 hours. The yield is about 65%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable. Besides, this chemical may cause sensitisation by inhalation and skin contact. When you are using it, Wear suitable gloves, do not breathe dust, avoid contact with skin and keep away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: C1N2CN3CN1CN(C2)C3
(2)InChI: InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CopyCopied
(3)InChIKey: VKYKSIONXSXAKP-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
(5)Std. InChIKey: VKYKSIONXSXAKP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | parenteral | 200mg/kg (200mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. | |
| cat | LDLo | subcutaneous | 200mg/kg (200mg/kg) | "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 84, 1955. | |
| guinea pig | LDLo | subcutaneous | 300mg/kg (300mg/kg) | "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 84, 1955. | |
| mammal (species unspecified) | LDLo | parenteral | 300mg/kg (300mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. | |
| mouse | LD50 | intravenous | 17700uL/kg (17.7mL/kg) | Antibiotiki. Vol. 20, Pg. 891, 1975. | |
| mouse | LD50 | oral | 569mg/kg (569mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 35(3), Pg. 115, 1970. |
| mouse | LD50 | subcutaneous | 215mg/kg (215mg/kg) | BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 225, Pg. 428, 1955. |
| mouse | LDLo | parenteral | 450mg/kg (450mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. | |
| rat | LD50 | intravenous | 9200mg/kg (9200mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 221, Pg. 166, 1954. | |
| rat | LDLo | parenteral | 200mg/kg (200mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. | |
| rat | LDLo | subcutaneous | 200mg/kg (200mg/kg) | "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 84, 1955. |
