1,3,5-trioxane

CAS No. 110-88-3

Formula: C3H6O3
Basic Info

1,3,5-Trioxane, sometimes also called trioxane or trioxin, is a chemical compound with molecular formula C3H6O3. It is a white solid with a chloroform-like odor. It is a stable cyclic trimer of formaldehyde, and one of the three trioxane isomers; its molecular backbone consists of a six-membered ring with three carbon atoms alternating with three oxygen atoms. Thus, cyclotrimerization of formaldehyde affords 1,3,5-trioxane.

Formula
C3H6O3
Molecular Weight
90.0779
Exact Mass
90.0317
LogP
-0.0777
PSA
27.69
Synonyms

1,3,5-Trioxane

Metaformaldehyde

S-Trioxane

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Properties
Appearance & Physical State
colourless transparent crystals
Density
1.17
Boiling Point
114-116ºC
Melting Point
61-62ºC
Flash Point
45ºC
Refractive Index
1.385
Water Solubility
221 g/L (25 ºC)
Storage Condition
Flammables area
Vapor Pressure
508.598mmHg at 25°C
Safety Info
RTECS
YK0350000
Safety Statements
S36/37-S46
WGK Germany
1
Risk Statements
R11; R37; R63
HS Code
2912600000
RIDADR
UN 1325
Hazard Class
4.1
Packing Group
III
Hazard Codes
Spectrum
NMR Spectrum 13C NMR : in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass spectrum (electron ionization)
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Packed
Active Phase(℃)
Apiezon L
Retention index
650.
Temperature Control
120.
Method
isothermal
Comments
Celite 545
Reference
Bogoslovsky, Yu.N.Anvaer, B.I.Vigdergauz, M.S.Chromatographic constants in gas chromatography (in Russian)Standards Publ. House, Moscow, 1978, 192.
Kovats' RI, non-polar column, isothermal
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Column Shape
Packed
Active Phase(℃)
Apiezon L
Retention index
660.
Temperature Control
160.
Method
isothermal
Comments
Celite 545
Reference
Bogoslovsky, Yu.N.Anvaer, B.I.Vigdergauz, M.S.Chromatographic constants in gas chromatography (in Russian)Standards Publ. House, Moscow, 1978, 192.
Normal alkane RI, non-polar column, isothermal
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Column Shape
Packed
Active Phase(℃)
Apieson L
Retention index
658.
Temperature Control
120.
Method
isothermal
Comments
not specified, not specified
Reference
Kurdina, Z.G.Markovich, V.E.Sakharov, V.M.Gas chromatography of cyclic O-containing compoundsGas chromatography, Issue # 10NIITEKhim, Moscow, 1969, 128-133.
Normal alkane RI, polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
1167.
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Peng, C.T.Yang, Z.C.Ding, S.F.Prediction of rentention idexes. II. Structure-retention index relationship on polar columnsJ. Chromatogr.1991, 586, 1, 85-112.
Toxicity
MUTATION DATA
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Type of Test
DNA damage
Exposure Route
Intraperitoneal
Species Observed
Dose/Duration
425 mg/kg
Toxic Effects
--
Reference
Studia Biophysica. (Akademie-Verlag GmbH, Postfach 1233, Berlin DDR-1086, Ger. Dem. Rep.) V.1- 1966- Volume(issue)/page/year: 107,205,1985

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