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Cas Database |
| Name |
Trimethylol propane |
EINECS | 201-074-9 |
| CAS No. | 77-99-6 | Density | 1.116 g/cm3 |
| PSA | 60.69000 | LogP | -0.64030 |
| Solubility | soluble in water | Melting Point |
56-58 °C(lit.) |
| Formula | C6H14O3 | Boiling Point | 295.7 °C at 760 mmHg |
| Molecular Weight | 134.175 | Flash Point | 147.7 °C |
| Transport Information | N/A | Appearance | white crystalline flakes |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
NSC 3576;Propane,1,1,1-tris(hydroxymethyl)-;RC Crosslinker TR;TMP;TMP (alcohol);Hexaglycerine;Tris(hydroxymethyl)propane;Trimethylol Propane (TMP);1,1,1-Tri(hydroxymethyl)propane;1,1,1-Trimethylolpropane;1,1,1-Tris(hydroxymethyl)propane;2,2-Bis(hydroxymethyl)-1-butanol;2-Ethyl-2-(hydroxymethyl)-1,3-propanediol;2-Ethyl-2-(hydroxymethyl)propanediol;Addolink TR;Ethriol;Ethyltrimethylolmethane;Ettriol; |
Article Data | 50 |
Trimethylol propane Synthetic route
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In ethanol at 55℃; for 0.0833333h; Temperature; | 90% |
| With calcium hydroxide | |
| With sodium hydroxide In water at 40 - 60℃; for 0.75h; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; formaldehyd; triethylamine; Ni-Cr-Al | 88.5% |
| With formaldehyd; triethylamine In water | 82.77% |
| With formaldehyd; triethylamine In water | 81.59% |
- 41966-25-0
2,2-dimethylolbutanal
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
| Conditions | Yield |
|---|---|
| With hydrogen at 115℃; under 22502.3 Torr; for 8h; | 84.8% |
| With hydrogen; Cu/TiO2 catalyst B of PCT/WO 02/85825; activated at 110℃; under 67506.8 Torr; for 2112h; Conversion of starting material; | |
| With hydrogen; citric acid; activated Cu/TiO2 catalyst J PCT/WO 99/44974 In water at 120℃; under 60006 Torr; Conversion of starting material; | |
| With hydrogen at 120℃; under 22502.3 Torr; |
| Conditions | Yield |
|---|---|
| With triethylamine In methanol; formaldehyd | 74.6% |
- 922-63-4
ethylacrolein
- 50-00-0
formaldehyd
B
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
C
- 23235-61-2
3,3,7,7-tetra(hydroxymethyl)-5-oxanonane
| Conditions | Yield |
|---|---|
| In water at 96 - 100℃; for 3.3h; | A 2% B 67.5% C 15% |
| Conditions | Yield |
|---|---|
| With formaldehyd; triethylamine | 14% |
- 103205-80-7
2-hydroxymethyl-2-vinyl-propane-1,3-diol
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; ethanol Hydrogenation; |
- 95461-66-8
2,2-bis(hydroxymethyl)-1,4-butanediol
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sodium acetate 2: 500 °C 3: barium methylate; methanol 4: palladium/charcoal; ethanol / Hydrogenation View Scheme |
- 105790-11-2
4-acetoxy-3,3-bis-acetoxymethyl-but-1-ene
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: barium methylate; methanol 2: palladium/charcoal; ethanol / Hydrogenation View Scheme |
- 77-99-6
1,1,1-tri(hydroxymethyl)propane
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 500 °C 2: barium methylate; methanol 3: palladium/charcoal; ethanol / Hydrogenation View Scheme |
Trimethylol propane Chemical Properties
Molecule structure of Hexaglycerine (CAS NO.77-99-6):
IUPAC Name: 2-Ethyl-2-(hydroxymethyl)propane-1,3-diol
Molecular Formula: C6H14O3
Formula Weight: 134.17356 g/mol
Density: 1.116 g/cm3
Melting Point: 56-58 °C(lit.)
Boiling Point: 295.7 °C at 760 mmHg
Flash Point: 147.7 °C
Index of Refraction: 1.484
Molar Refractivity: 34.41 cm3
Molar Volume: 120.1 cm3
Surface Tension: 47.9 dyne/cm
Enthalpy of Vaporization: 62.12 kJ/mol
Vapour Pressure: 0.000155 mmHg at 25 °C
Solubility H2O: 0.1 g/mL, clear
XLogP3-AA: -0.8
H-Bond Donor: 3
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 134.094294
MonoIsotopic Mass: 134.094294
Topological Polar Surface Area: 60.7
Canonical SMILES: CCC(CO)(CO)CO
InChI: InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChIKey: ZJCCRDAZUWHFQH-UHFFFAOYSA-N
EINECS: 201-074-9
Trimethylol propane Uses
Hexaglycerine (CAS NO.77-99-6) is widely used in polyester and polyurethane foam production, but also for alkyd coatings, synthetic lubricants, plasticizers, surfactants, rosin esters and the manufacture of explosives.
Trimethylol propane Production
N-butyraldehyde makes aldol reaction with formaldehyde under alkaline conditions, then desalting the concentrated reaction solution, then decoloring with the ion-exchange resin and purifying. At last, evaporating with the thin-film evaporator, cooling and rolling film, we can obtain Hexaglycerine .
Trimethylol propane Toxicity Data With Reference
| 1. | orl-rat LD50:14,100 mg/kg | HYSAAV Hygiene and Sanitation: English Translation of Gigiena Sanitariya. 32 (5)(1967),288. | ||
| 2. | orl-mus LD50:13,700 mg/kg | HYSAAV Hygiene and Sanitation: English Translation of Gigiena Sanitariya. 32 (5)(1967),288. |
Trimethylol propane Consensus Reports
Reported in EPA TSCA Inventory.
Trimethylol propane Safety Profile
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: TY6470000
HS Code: 29054100
Mildly toxic by ingestion. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
Trimethylol propane Specification
Hexaglycerine (CAS NO.77-99-6) is also named as 1,1,1-Tri(hydroxymethyl)propane ; 1,1,1-Trimethylolpropane ; 1,1,1-Tris(hydroxymethyl)propane ; 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- ; 2,2-Bis(hydroxymethyl)-1-butanol ; 2-Ethyl-2-(hydroxymethyl)propanediol ; 4-01-00-02786 (Beilstein Handbook Reference) ; AI3-24124 ; BRN 1698309 ; Ethriol ; Ethyltrimethylolmethane ; Etriol ; Ettriol ; HSDB 5218 ; Hexaglycerol ; Methanol, (propanetriyl)tris- ; NSC 3576 ; Propane, 1,1,1-tris(hydroxymethyl)- ; TMP ; TMP (VAN) ; TMP (alcohol) ; Tri(hydroxymethyl)propane ; Trimethylolpropane ; Tris(hydroxymethyl)propane ; UNII-090GDF4HBD . Hexaglycerine (CAS NO.77-99-6) is crystalline flakes. It is soluble in water, lower alcohol, glycerin, N, N-dimethylformamide, some soluble in acetone, ethyl acetate, slightly soluble in carbon tetrachloride, ether and chloroform, but insoluble in aliphatic hydrocarbons, Aromatic hydrocarbons and chlorinated hydrocarbons .
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