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CAS No.: | 598-32-3 |
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Name: | 3-Buten-2-ol |
Article Data: | 160 |
Molecular Structure: | |
Formula: | C4H8O |
Molecular Weight: | 72.1069 |
Synonyms: | 1-Buten-3-ol;1-Methyl-2-propen-1-ol;1-Methyl-2-propenol;1-Methylallyl alcohol;1-Methylprop-2-enyl alcohol;2-Hydroxy-3-butene;3-Hydroxy-1-butene;Methylvinylcarbinol;NSC 17481;Racemic-3-buten-2-ol;a-Methylallyl alcohol; |
EINECS: | 209-929-8 |
Density: | 0.823 g/cm3 |
Melting Point: | -100 °C |
Boiling Point: | 97.3 °C at 760 mmHg |
Flash Point: | 16.7 °C |
Solubility: | Fully miscible with water. |
Appearance: | clear colorless liquid |
Hazard Symbols: | F,Xi,Xn |
Risk Codes: | 11-20-36/37/38 |
Safety: | 16-26-36-33-7/9 |
PSA: | 20.23000 |
LogP: | 0.55320 |
Reported in EPA TSCA Inventory.
The Methyl vinyl carbinol is an organic compound with the formula C4H8O. The IUPAC name of this chemical is but-3-en-2-ol. With the CAS registry number 598-32-3, it is also named as Vinylethyl alcohol. The product's classification codes are Human Data; Mutation data; Skin / Eye Irritant. Besides, it is clear colorless liquid, which should be stored in a closed and cool place. It is used for organic synthesis.
Physical properties about Methyl vinyl carbinol are: (1)ACD/LogP: 0.52; (2)ACD/LogD (pH 5.5): 0.52; (3)ACD/LogD (pH 7.4): 0.52; (4)ACD/BCF (pH 5.5): 1.45; (5)ACD/BCF (pH 7.4): 1.45; (6)ACD/KOC (pH 5.5): 45.49; (7)ACD/KOC (pH 7.4): 45.49; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.412; (13)Molar Refractivity: 21.79 cm3; (14)Molar Volume: 87.5 cm3; (15)Polarizability: 8.64×10-24cm3; (16)Surface Tension: 24.3 dyne/cm; (17)Density: 0.823 g/cm3; (18)Flash Point: 16.7 °C; (19)Enthalpy of Vaporization: 39.26 kJ/mol; (20)Boiling Point: 97.3 °C at 760 mmHg; (21)Vapour Pressure: 24.4 mmHg at 25°C.
Preparation: this chemical can be prepared by (2S,3S)-3-methylglycidyl toluene-p-sulfonate . This reaction will need reagent zinc-copper couple, NaI and solvent ethane-1,2-diol. The reaction time is 2 hours with reaction temperature of 70 °C. The yield is about 67%.
Uses of Methyl vinyl carbinol: it can be used to produce 3-hydroxy-3-methyl-2-oxo-hept-5-enoic acid methyl ester by heating. It will need reagent Rh2(OAc)4 and benzene .
When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful by inhalation. Please keep container tightly closed and in a well-ventilated place and keep away from sources of ignition - No smoking. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(\C=C)C
(2)InChI: InChI=1/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
(3)InChIKey: MKUWVMRNQOOSAT-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
(5)Std. InChIKey: MKUWVMRNQOOSAT-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TCLo | inhalation | 50ppm (50ppm) | SENSE ORGANS AND SPECIAL SENSES: TUMORS: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946. |