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1,1,1-Tris(hydroxymethyl)ethane

  • Name 1,1,1-Tris(hydroxymethyl)ethane
  • EINECS201-063-9
  • CAS No. 77-85-0
  • Density1.159 g/cm3
  • PSA60.69000
  • LogP-1.03040
  • Solubilitysoluble in water
  • Melting Point193-195 °C(lit.)
  • FormulaC5H12O3
  • Boiling Point286.7 °C at 760 mmHg
  • Molecular Weight120.148
  • Flash Point145.5 °C
  • Transport InformationN/A
  • AppearanceWhite crystals.
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 77-85-0 (1,1,1-Tris(hydroxymethyl)ethane)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data36

1,1,1-Tris(hydroxymethyl)ethane Synthetic route

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

77-85-0

2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions
ConditionsYield
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
ConditionsYield
With sodium hydroxide; formaldehyd; triethylamine; Ni-Cr-Al In acetone81.4%
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
ConditionsYield
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
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
ConditionsYield
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%
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
ConditionsYield
Irradiation;
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
ConditionsYield
Sonnenlicht.Irradiation;
50-00-0

formaldehyd

74-85-1

ethene

77-85-0

2-(hydroxymethyl)-2-methylpropane-1,3-diol

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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;

1,1,1-Tris(hydroxymethyl)ethane 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,

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