CAS No.77-85-0,1,1,1-Tris(hydroxymethyl)ethane Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	77-85-0
Name:	1,1,1-Tris(hydroxymethyl)ethane
Article Data:	36

Formula:	C₅H₁₂O₃
Molecular Weight:	120.148
Synonyms:	1,1,1-Trimethanolethane;1,1,1-Trimethylolethane;1,1,1-Tris(methylol)ethane;2,2-Bis(hydroxymethyl)-1-propanol;2,2-Di(hydroxymethyl)propanol;2-(Hydroxymethyl)-2-methyl-1,3-propanediol;2-Methyl-2-hydroxymethyl-1,3-propanediol;Ethane, 1,1,1-tris(hydroxymethyl)-;Methriol;Methyltrimethanolmethane;Metriol;NSC 65581;Pentaglycerine;TME;Trimet;Trimethylolethane;1,3-Propanediol, 2- (hydroxymethyl)-2-methyl-;
EINECS:	201-063-9
Density:	1.159 g/cm³
Melting Point:	193-195 °C(lit.)
Boiling Point:	286.7 °C at 760 mmHg
Flash Point:	145.5 °C
Solubility:	soluble in water
Appearance:	White crystals.
Safety:	22-24/25
PSA:	60.69000
LogP:	-1.03040

Synthetic route

: trimethyl-(2,2,5-trimethyl-[1,3]dioxan-5-ylmethoxy)-silane

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In water at 30℃; for 24h;	100%

copper-II acetate: copper-II acetate

: 123-38-6
propionaldehyde

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
With sodium hydroxide; formaldehyd; triethylamine; Ni-Cr-Al In acetone	81.4%

: 84051-79-6
1,1,1-Trimethylolethane dinitrate

A: 3143-02-0
3-hydroxymethyl-3-methyloxethane

B: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

C: 625-58-1
ethyl nitrate

D: 84051-80-9
1,1,1-Trimethylolethane mononitrate

E: 84051-81-0
3-methyl-3-(nitroxymethyl)oxetane

F NO2- (5.2percent), NO3-: NO2- (5.2percent), NO3-

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water at 55℃; for 3.10833h; Product distribution; Rate constant; var. NaOH conc.;	A 13% B 0.7% C n/a D 24% E 66% F n/a

...Expand

: 3032-55-1
trimethylolethane trinitrate

A: 3143-02-0
3-hydroxymethyl-3-methyloxethane

B: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

C: 84051-80-9
1,1,1-Trimethylolethane mononitrate

D: 84051-79-6
1,1,1-Trimethylolethane dinitrate

E: 84051-81-0
3-methyl-3-(nitroxymethyl)oxetane

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water at 55℃; for 86.1667h; Product distribution; Rate constant; Thermodynamic data; var. NaOH conc., var. solv., solv. effect, ΔH(excit.), ΔF(excit.), ΔS(excit.);	A 45.5% B 2.3% C 31.8% D 1.5% E 16.5%

...Expand

: 50-00-0
formaldehyd

: 119-61-9
benzophenone

: 60-29-7
diethyl ether

A: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

B: 2163-42-0
2-methyl-1.3-propanediol

Conditions

Conditions	Yield
Irradiation;

...Expand

: 50-00-0
formaldehyd

: 119-61-9
benzophenone

: 60-29-7
diethyl ether

A: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

B: 2163-42-0
2-methyl-1.3-propanediol

C: 116-09-6
hydroxy-2-propanone

Conditions

Conditions	Yield
Sonnenlicht.Irradiation;

...Expand

: 50-00-0
formaldehyd

: 74-85-1
ethene

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
With sulfuric acid; acetic acid at 130 - 140℃; entsteht das Triacetat;

: 50-00-0
formaldehyd

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
With benzophenone; diethyl ether bei wochenlangem Belichten mit Sonnenlicht;

: 85963-60-6
1,3-Diiod-2-(iodmethyl)-2-methylpropan

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
With hydrazine hydrate at 140℃;

: 18516-18-2
3-hydroxy-2-(hydroxymethyl)-2-methylpropanal

: 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions

Conditions	Yield
With aluminium amalgam
With potassium carbonate
Stage #1: 3-hydroxy-2-(hydroxymethyl)-2-methylpropanal With hydrogen In methanol at 60 - 110℃; under 15001.5 - 45004.5 Torr; Stage #2: With hydrogen at 140 - 180℃; under 15001.5 - 45004.5 Torr; Temperature;

Raw Materials

123-38-6

56-81-5

7803-57-8

18516-18-2

126-58-9

127-09-3

50-00-0

Downstream Products

64-18-6

Total:101 Page 1 of 3 1 2 3 Next>>

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Specification

The 1,1,1-Tris(hydroxymethyl)ethane, with the CAS registry number 77-85-0 and EINECS registry number 201-063-9, has the systematic name and IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol. It is a kind of white crystalline powder, crystals and/or chunks, and belongs to the product category of Industrial/Fine Chemicals. And the molecular formula of this chemical is C₅H₁₂O₃. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The physical properties of 1,1,1-Tris(hydroxymethyl)ethane are as following: (1)ACD/LogP: -1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.38; (4)ACD/LogD (pH 7.4): -1.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.21; (8)ACD/KOC (pH 7.4): 4.21; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 29.78 cm³; (15)Molar Volume: 103.6 cm³; (16)Polarizability: 11.8×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.159 g/cm³; (19)Flash Point: 145.5 °C; (20)Enthalpy of Vaporization: 61.03 kJ/mol; (21)Boiling Point: 286.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000292 mmHg at 25°C.

Preparation of 1,1,1-Tris(hydroxymethyl)ethane: It can be prepared by disproportionative condensation method. And the reaction is as follows: (1)Formaldehyde reacts with propionaldehyde to give 2,2-dimethylol propionaldehyde. And it is an aldol condensation reaction. (2)2,2-Dimethylol propionaldehyde reacts with dormaldehyde, and it is a cannizzaro reaction.

Uses of 1,1,1-Tris(hydroxymethyl)ethane: It is often used as raw material of alkyd resin, polyurethane resin, top-grade paint and coating. It is also used as thermal storage material. What's more, it plays a role in the preparation of plasticizers, surface active agent. advanced lubricants, liquid fuel additives, diluents.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(C)(CO)CO
(2)InChI: InChI=1/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
(3)InChIKey: QXJQHYBHAIHNGG-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	7500mg/kg (7500mg/kg)		National Technical Information Service. Vol. OTS0555808,