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| CAS No.: | 110-64-5 |
|---|---|
| Name: | 2-Butene-1,4-diol |
| Molecular Structure: | |
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|
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| Formula: | C4H8O2 |
| Molecular Weight: | 88.1063 |
| Synonyms: | 1,4-Dihydroxy-2-butene;NSC 976;NSC 1260; |
| EINECS: | 203-787-0 |
| Density: | 1.059 g/cm3 |
| Melting Point: | 4-10 °C(lit.) |
| Boiling Point: | 235 °C at 760 mmHg |
| Flash Point: | 85.4 °C |
| Solubility: | 131.4 at 12 mm Hg |
| Appearance: | clear to pale yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 23-24/25-36-26 |
| PSA: | 40.46000 |
| LogP: | -0.47280 |
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Specification
The Butenediol, with the CAS registry number 110-64-5, is also known as 1,4-Dihydroxy-2-butene. Its EINECS registry number is 228-085-1. This chemical's molecular formula is C4H8O2 and molecular weight is 88.10512. Its IUPAC name is called (E)-but-2-ene-1,4-diol. Butenediol can mainly be used in preparation of pesticides, intermediates of agricultural chemicals and vitamin B6. What's more, a small amount of this chemical can be used for production of polymer.
Physical properties of Butenediol: (1)ACD/LogP: -0.87; (2)ACD/LogD (pH 5.5): -0.87; (3)ACD/LogD (pH 7.4): -0.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8; (7)ACD/KOC (pH 7.4): 8; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.481; (12)Molar Refractivity: 23.7 cm3; (13)Molar Volume: 83.1 cm3; (14)Surface Tension: 42.1 dyne/cm; (15)Density: 1.059 g/cm3; (16)Flash Point: 85.4 °C; (17)Enthalpy of Vaporization: 54.83 kJ/mol; (18)Boiling Point: 235 °C at 760 mmHg; (19)Vapour Pressure: 0.00937 mmHg at 25°C.
Preparation of Butenediol: this chemical can be prepared by 40% butynediol and 50% raney nickel. In addition, it will need inhibitor of ammonia with the pressure about 0.5MPa.
HOCH2C＝CCH2OH+H2→HOCH2CH＝CHCH2OH
Uses of Butenediol: it can be used to produce hydroxyacetaldehyde at temperature of -78 °C. This reaction will need reagent ozone and solvent methanol. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. Finally, you must avoid contacting it with skin and eyes.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C=CCO)O
(2)Isomeric SMILES: C(/C=C/CO)O
(3)InChI: InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
(4)InChIKey: ORTVZLZNOYNASJ-OWOJBTEDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | > 316mg/kg (316mg/kg) | GAF Material Safety Data Sheet. | |
| rat | LD50 | intraperitoneal | 327mg/kg (327mg/kg) | Journal of Pharmacy and Pharmacology. Vol. 26, Pg. 597, 1974. | |
| rat | LD50 | oral | 1250mg/kg (1250mg/kg) | GAF Material Safety Data Sheet. |