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| CAS No.: | 4464-18-0 |
|---|---|
| Name: | 1,3,5-Benzenetrimethanol |
| Article Data: | 75 |
| Molecular Structure: | |
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| Formula: | C9H12O3 |
| Molecular Weight: | 168.192 |
| Synonyms: | a,a',a''-Mesitylenetriol (7CI,8CI);1,3,5-Trihydroxymethylbenzene;1,3,5-Trimethylolbenzene;1,3,5-Tris(hydroxymethyl)benzene;s-Phenenyltrimethanol; |
| Density: | 1.285 g/cm3 |
| Melting Point: | 76.0 to 80.0 °C |
| Boiling Point: | 389.1 °C at 760 mmHg |
| Flash Point: | 198.8 °C |
| PSA: | 60.69000 |
| LogP: | 0.16350 |
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| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran for 1.5h; Ambient temperature; | 100% |
| With lithium aluminium tetrahydride In tetrahydrofuran | 100% |
| In tetrahydrofuran; methanol | 100% |
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
| Conditions | Yield |
|---|---|
| With dimethylsulfide borane complex In tetrahydrofuran for 3h; Heating; | 100% |
| Conditions | Yield |
|---|---|
| Stage #1: benzene-1,3,5-tricarboxylic acid With methanol; sulfuric acid Inert atmosphere; Schlenk technique; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran Inert atmosphere; Schlenk technique; | 98% |
| With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; | 91% |
| With lithium aluminium tetrahydride In tetrahydrofuran |
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
| Conditions | Yield |
|---|---|
| Stage #1: trimethyl 1,3,5-benzenetricarboxylate With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; Inert atmosphere; Stage #2: for 24h; Reflux; | 95% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran Reflux; | 94% |
| With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 50℃; for 8h; Inert atmosphere; | 73% |
| With lithium borohydride In tetrahydrofuran | 60% |
- 2672-58-4
1,3,5-tris-(methoxycarbonyl)benzene
A
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
B
- 193953-02-5
3,5-bis(hydroxylmethyl)benzoic acid methyl ester
C
- 109862-53-5
dimethyl 5-hydroxymethylbenzene-1,3-dicarboxylate
| Conditions | Yield |
|---|---|
| With lithium borohydride In tetrahydrofuran for 0.5h; Inert atmosphere; Reflux; | A n/a B n/a C 60% |
- 77372-56-6
1,3,5-tris(aminomethyl)benzene
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In methanol at 240℃; for 2h; Inert atmosphere; Autoclave; | 43% |
- 107-19-7
propargyl alcohol
A
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
B
- 25147-76-6
[2,4-bis(hydroxymethyl)-phenyl]methanol
| Conditions | Yield |
|---|---|
| [tricarbonyl(triphenylphosphine)nickel] In benzene at 80℃; for 14h; Product distribution; other catalysts, solvents, times, temperatures; | |
| With dicarbonylcyclopentadienylcobalt; supercritical CO2 at 90℃; under 135011 Torr; for 24h; Irradiation; | |
| di-tert-butylphosphanylethylcyclopentadienylcobalt(I) In ethanol at 25℃; for 8h; Title compound not separated from byproducts; | |
| With BF4(1-)*C18H27ClRu(1+); N-benzyl-N,N,N-triethylammonium chloride; 2,2-dimethyl-5,5-di(prop-2-ynyl)-1,3-dioxane-4,6-dione In dichloromethane at 20℃; | |
| With molybdenum hexacarbonyl In toluene at 20℃; for 2h; Inert atmosphere; Irradiation; stereoselective reaction; |
- 107-19-7
propargyl alcohol
A
- 52776-08-6
1,3,5,7,Tetrakis(hydroxymethyl)-cycloocta(1,3,5,7)-tetraen
B
- 4464-18-0
1,3,5-tris(hydroxymethyl)benzene
C
- 110254-62-1
1,3,6,8-Tetrakis(hydroxymethyl)-cycloocta(1,3,5,7)-tetraen
| Conditions | Yield |
|---|---|
| silica gel; nickel at 110℃; for 2h; Product distribution; other Ni-catalysts; | |
| silica gel; nickel at 110℃; for 2h; Yield given; |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate |
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Specification
The CAS register number of 1,3,5-Benzenetrimethanol is 4464-18-0. It also can be called as 1,3,5-Trihydroxymethylbenzene and the IUPAC name about this chemical is [3,5-bis(hydroxymethyl)phenyl]methanol. The molecular formula about this chemical is C9H12O3 and molecular weight is 168.19. It belongs to the Alcohol& Phenol& Ethers.
Physical properties about 1,3,5-Benzenetrimethanol are: (1)ACD/LogP: -1.33; (2)ACD/LogD; (pH 5.5): -1.33; (3)ACD/LogD; (pH 7.4): -1.33; (4)ACD/BCF; (pH 5.5): 1; (5)ACD/BCF; (pH 7.4): 1; (6)ACD/KOC; (pH 5.5): 4.49; (7)ACD/KOC; (pH 7.4): 4.49; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 27.69 Å2; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 45.6 cm3; (14)Molar Volume: 130.8 cm3; (15)Polarizability: 18.07x10-24cm3; (16)Surface Tension: 62.4 dyne/cm; (17)Enthalpy of Vaporization: 67.33 kJ/mol; (18)Boiling Point: 389.1 °C at 760 mmHg; (19)Vapour Pressure: 9.46E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCc1cc(cc(c1)CO)CO
(2)InChI: InChI=1/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2
(3)InChIKey: SQAMZFDWYRVIMG-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2
(5)Std. InChIKey: SQAMZFDWYRVIMG-UHFFFAOYSA-N