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100-97-0

100-97-0 structural image
Product Name: Hexamethylenetetramine
Formula: C6H12N4
Synonyms: Hexamethylenetetramine;Hexamine;Methenamine;Urotropine;Hexamethylenetetramine, Hexamine, Formin, Urotropin
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Hexamethylenetetramine appears as odorless white crystalline powder or colorless lustrous crystals. Sublimes in a vacuum at about 505 °F with some decomposition. Solutions are strong bases (pH of 0.2 molar aqueous solution is 8.4). (NTP, 1992)
Color/Form Crystallizes from ethanol as colorless, hygroscopic rhombododecahedra.
Odor Odorless
Boiling Point Sublimes (NTP, 1992)
Melting Point 536 °F (sublimes) (NTP, 1992)
Flash Point 482 °F (NTP, 1992)
Solubility >21 [ug/mL] (The mean of the results at pH 7.4)
Density 1.35 at 68 °F (USCG, 1999) - Denser than water; will sink
Vapor Density 4.9 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure 0.004 [mmHg]
LogP log Kow = -2.18 at pH 7-9, 20 °C
Stability/Shelf Life Stable under recommended storage conditions.
Autoignition Temperature greater than 700 °F (NTP, 1992)
Decomposition When heated to decomposition it emits toxic fumes of formaldehyde and /nitrogen oxides/.
Heat of Combustion -13,300 Btu/lb = -7400 cal/g = -310X10+5 J/kg
pH pH of 0.2 molar aqueous solution: 8.4
Refractive Index Index of refraction: 1.590 /monoclinic, isometric/
Dissociation Constants 1.4X10-9 (pK = 8.854), temperature not reported
Collision Cross Section 126.8 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Kovats Retention Index 1210
Other Experimental Properties Somewhat volatile at lower temp; Specific heat: 36.4 cal/deg C
Chemical Classes Nitrogen Compounds -> Amines, Aliphatic

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Flame
Flammables
GHS02

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H228:Flammable solids
H317:Sensitisation, Skin
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.

COMPUTED DESCRIPTORS

Molecular Weight 140.19 g/mol
XLogP3 0.3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 0
Exact Mass 140.106196400 g/mol
Monoisotopic Mass 140.106196400 g/mol
Topological Polar Surface Area 13 Ų
Heavy Atom Count 10
Formal Charge 0
Complexity 84.8
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Hexamethylenetetramine appears as odorless white crystalline powder or colorless lustrous crystals. Sublimes in a vacuum at about 505 °F with some decomposition. Solutions are strong bases (pH of 0.2 molar aqueous solution is 8.4). (NTP, 1992)