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| CAS No.: | 86161-40-2 |
|---|---|
| Name: | 3-BUTENE-1,2-DIOL |
| Article Data: | 88 |
| Molecular Structure: | |
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|
|
| Formula: | C4H8O2 |
| Molecular Weight: | 88.1063 |
| Synonyms: | EPB(TM) DIOL;3-BUTENE-1,2-DIOL;BUT-3-ENE-1,2-DIOL;R,S-3-BUTENE-1,2-DIOL;3,4-DIHYDROXY-1-BUTENE |
| EINECS: | 207-835-1 |
| Density: | 1.036g/cm3 |
| Melting Point: | 15.1°C (estimate) |
| Boiling Point: | 196.499 °C at 760 mmHg |
| Flash Point: | 89.323 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38 |
| Safety: | 36 |
| PSA: | 40.46000 |
| LogP: | -0.47440 |
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Specification
The But-3-ene-1,2-diol, with CAS registry number 86161-40-2, has the systematic name of but-3-ene-1,2-diol. Besides this, it is also called 3-Butene-1,2-diol. This chemical should be stored at the temperature of 0-6°C. And the chemical formula of this chemical is C4H8O2. What's more, its EINECS is 207-835-1.
Physical properties of But-3-ene-1,2-diol: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 13.54; (5)ACD/KOC (pH 7.4): 13.54; (6)#H bond acceptors: 2; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 40.46 Å2; (10)Index of Refraction: 1.461; (11)Molar Refractivity: 23.334 cm3; (12)Molar Volume: 85.045 cm3; (13)Polarizability: 9.25×10-24cm3; (14)Surface Tension: 37.993 dyne/cm; (15)Density: 1.036 g/cm3; (16)Flash Point: 89.323 °C; (17)Enthalpy of Vaporization: 50.348 kJ/mol; (18)Boiling Point: 196.499 °C at 760 mmHg; (19)Vapour Pressure: 0.102 mmHg at 25°C.
Preparation: this chemical can be prepared by vinyl-oxirane. This reaction will need reagent H2O.
When you are using this chemical, please be cautious about it as the following:
The But-3-ene-1,2-diol irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: C=CC(CO)O
(2)InChI: InChI=1/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
(3)InChIKey: ITMIAZBRRZANGB-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
(5)Std. InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N