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| CAS No.: | 77-85-0 |
|---|---|
| Name: | 1,1,1-Tris(hydroxymethyl)ethane |
| Article Data: | 36 |
| Molecular Structure: | |
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| 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 |
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- 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol
| Conditions | Yield |
|---|---|
| sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In water at 30℃; for 24h; | 100% |
| 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
| 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 |
- 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 | 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% |
- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| Sonnenlicht.Irradiation; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; acetic acid at 130 - 140℃; entsteht das Triacetat; |
| 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 | 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 | 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; |
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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, |