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| CAS No.: | 2028-63-9 |
|---|---|
| Name: | 3-Butyn-2-ol |
| Article Data: | 49 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H6O |
| Molecular Weight: | 70.091 |
| Synonyms: | (RS)-1-Butyn-3-ol;(?à)-3-Butyn-2-ol;(?à)-But-1-yn-3-ol;1-Butyn-3-ol;1-Methyl-2-propyn-1-ol;1-Methyl-2-propynyl alcohol;1-Methylpropargyl alcohol;2-Hydroxy-3-butyne;3-Hydroxy-1-butyne;3-Methyl-1-propyn-3-ol;DL-1-Butyn-3-ol;Methyl ethynyl carbinol;NSC 222370;a-Methylpropargyl alcohol; |
| EINECS: | 217-978-1 |
| Density: | 0.919 g/cm3 |
| Melting Point: | 12ºC |
| Boiling Point: | 104 °C at 760 mmHg |
| Flash Point: | 25.6 °C |
| Solubility: | Completely miscible in water |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 T,  F
|
| Risk Codes: | 10-25-36/38-36/37/38-24/25 |
| Safety: | 26-45-36/37/39-16 |
| Transport Information: | UN 2929 6 |
| PSA: | 20.23000 |
| LogP: | 0.00040 |
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- 2028-63-9
but-3-yn-2-ol
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In dichloromethane; water at 20℃; | A n/a B 74% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In dimethyl sulfoxide at 15℃; | 10% |
| With potassium hydroxide; Dimethoxymethane; sodium amide | |
| With potassium hydroxide; 2-methoxy-ethanol; sodium amide |
| Conditions | Yield |
|---|---|
| With diethyl ether |
- 198014-16-3
2-bromo-1-buten-3-ol
- 2028-63-9
but-3-yn-2-ol
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
| Conditions | Yield |
|---|---|
| With diethyl ether; ethanol |
| Conditions | Yield |
|---|---|
| at -5℃; | |
| at -5℃; | |
| With ammonia |
- 60-29-7
diethyl ether
- 925-90-6
ethylmagnesium bromide
- 75-07-0
acetaldehyde
- 74-86-2
acetylene
- 2028-63-9
but-3-yn-2-ol
| Conditions | Yield |
|---|---|
| With copper acetylenide upon Fuller's earth; water at 120 - 125℃; under 11400 Torr; | |
| With Fuller's Earth; water; copper(I) monacetylide at 125℃; under 11032.6 Torr; Gemisch von zwei Formen; | |
| With Fuller's Earth; water; copper(I) monacetylide at 125℃; under 11032.6 Torr; Gemisch von zwei Formen; | |
| With copper acetylenide upon Fuller's earth; water at 120 - 125℃; under 11400 Torr; |
| Conditions | Yield |
|---|---|
| anschl. mit Acetaldehyd; |
| Conditions | Yield |
|---|---|
| With diethyl ether nachfolgende Einw. von Acetaldehyd; |
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Consensus Reports
Specification
The IUPAC name of 1-Ethynylethanol is but-3-yn-2-ol. With the CAS registry number 2028-63-9, it is also named as 1-Methyl-2-propynyl alcohol. The product's categories are Aliphatics; Acetylenes; Acetylenic Alcohols & Their Derivatives; Alkynes; Organic Building Blocks; Terminal. It is clear colorless to light yellow liquid which is highly toxic and flammable by fire, heat and oxidants. When buring it will produce irritant fumes. So the storage environment should be ventilate, low-temperature and dry. Keep 1-Ethynylethanol separate from oxidant.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.84; (8)ACD/KOC (pH 7.4): 22.84; (9)#H bond acceptors: 1 ; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.435; (13)Molar Refractivity: 19.9 cm3; (14)Molar Volume: 76.2 cm3; (15)Polarizability: 7.88×10-24 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Enthalpy of Vaporization: 39.99 kJ/mol; (18)Vapour Pressure: 17.3 mmHg at 25°C ; (19)Exact Mass: 70.041865 ; (20)MonoIsotopic Mass: 70.041865 ; (21)Topological Polar Surface Area: 20.2 ; (22)Heavy Atom Count: 5 ; (23)Complexity: 57.3.
Uses of 1-Ethynylethanol: It reacts with acetyl chloride to get acetic acid-(1-methyl-prop-2-ynyl ester). This reaction needs reagent pyridine.
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When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:C#CC(O)C
2. InChI:InChI=1/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
3. InChIKey:GKPOMITUDGXOSB-UHFFFAOYAW
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 30mg/kg (30mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 85, 1957. |