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| CAS No.: | 53293-00-8 |
|---|---|
| Name: | 5-Hexynoic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 5-Hexyn-1-oic acid; |
| EINECS: | -0 |
| Density: | 1.058 g/cm3 |
| Melting Point: | 27°C (estimate) |
| Boiling Point: | 220.6 °C at 760 mmHg |
| Flash Point: | 99.6 °C |
| Solubility: | Miscible with water. |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 0.87450 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 928-90-5
5-hexyl-1-ol
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With jones' reagent In acetone for 1h; Ambient temperature; | 82% |
| With chromium(VI) oxide; hydrogen cation In acetone | 80% |
| With jones reagent at 0℃; | 76% |
| Conditions | Yield |
|---|---|
| In hexane; sulfuric acid; acetone | 72% |
- 14918-21-9
5-hexynonitrile
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water for 10h; Heating; | 70% |
| With potassium hydroxide | |
| With potassium hydroxide In methanol; water Heating; | |
| With potassium hydroxide In ethanol; water for 4h; Heating; Yield given; |
- 279214-91-4
5,6-dibromohexanoic acid
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With sodium amide In diethyl ether at -33 - 25℃; Dehydrobromination; | 70% |
| With sodium amide In diethyl ether; ammonia at -33℃; for 1.5h; | 65% |
- 73448-14-3
hex-5-ynoic acid tert-butyl ester
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide at 70℃; for 20h; | 65% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; PEG-2000 at 80℃; for 8h; Dehydrobromination; | A 49% B 19.6% |
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide; sulfuric acid; acetone |
- 108545-38-6
5-hexynoic acid ethyl ester
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 67-56-1
methanol
- 60556-87-8
2-carbonyl-3-butenenitrile
- 14657-22-8
allenyltrimethylsilane
A
- 53293-00-8
hex-5-ynoic acid
B
- 101224-43-5
6-(trimethylsilyl)hex-5-ynoic acid:
| Conditions | Yield |
|---|---|
| Yield given. Multistep reaction. Yields of byproduct given; |
- 77758-51-1
methyl hex-5-ynoate
- 53293-00-8
hex-5-ynoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide for 0.5h; Heating; | |
| With water; potassium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere; |
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Specification
The 5-Hexynoic acid, with the CAS registry number of 53293-00-8, is also known as 5-Hexyn-1-oic acid. It belongs to the product categories of Acetylenes; Acetylenic Carboxylic Acids & Their Derivatives; C6; Carbonyl Compounds; Carboxylic Acids. Its molecular formula is C6H8O2 and molecular weight is 112.13. What's more, its IUPAC name is Hex-5-ynoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about the 5-Hexynoic acid are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 29.23 cm3; (15)Molar Volume: 105.9 cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.058 g/cm3; (18)Flash Point: 99.6 °C; (19)Enthalpy of Vaporization: 50.36 kJ/mol; (20)Boiling Point: 220.6 °C at 760 mmHg; (21)Vapour Pressure: 0.042 mmHg at 25 °C.
Preparation: this chemical can be obtained by Hex-5-ynenitrile. The reaction needs reagent NaOH and solvent H2O. The reaction time is 10 h. The yield is about 70 %.
Uses: it is used to produce other chemicals. For example, it is used to produce Hex-5-ynoic acid methyl ester. This reaction needs reagent p-TSA. Meanwhile, it needs solvent CH2Cl2. The reaction time is 24 h. The yield is about 97 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCC#C
(2) InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
(3) InChIKey: VPFMEXRVUOPYRG-UHFFFAOYAP