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5-Hexynoic acid

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Name

5-Hexynoic acid

EINECS -0
CAS No. 53293-00-8 Density 1.058 g/cm3
PSA 37.30000 LogP 0.87450
Solubility Miscible with water. Melting Point 27°C (estimate)
Formula C6H8O2 Boiling Point 220.6 °C at 760 mmHg
Molecular Weight 112.128 Flash Point 99.6 °C
Transport Information N/A Appearance clear yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 53293-00-8 (5-Hexynoic acid) Hazard Symbols IrritantXi
Synonyms

5-Hexyn-1-oic acid;

Article Data 34

5-Hexynoic acid Synthetic route

928-90-5

5-hexyl-1-ol

53293-00-8

hex-5-ynoic acid

Conditions
ConditionsYield
With jones' reagent In acetone for 1h; Ambient temperature;82%
With chromium(VI) oxide; hydrogen cation In acetone80%
With jones reagent at 0℃;76%
928-90-5

5-hexyl-1-ol

53293-00-8

hex-5-ynoic acid

Conditions
ConditionsYield
In hexane; sulfuric acid; acetone72%
14918-21-9

5-hexynonitrile

53293-00-8

hex-5-ynoic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide at 70℃; for 20h;65%
279214-91-4

5,6-dibromohexanoic acid

A

53293-00-8

hex-5-ynoic acid

B

6-bromohex-5(E)-enoic acid

Conditions
ConditionsYield
With sodium hydroxide; PEG-2000 at 80℃; for 8h; Dehydrobromination;A 49%
B 19.6%
928-90-5

5-hexyl-1-ol

A

53293-00-8

hex-5-ynoic acid

B

hex-5-ynoic acid hex-5-ynyl ester

Conditions
ConditionsYield
With chromium(VI) oxide; sulfuric acid; acetone
108545-38-6

5-hexynoic acid ethyl ester

53293-00-8

hex-5-ynoic acid

Conditions
ConditionsYield
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
ConditionsYield
Yield given. Multistep reaction. Yields of byproduct given;
77758-51-1

methyl hex-5-ynoate

53293-00-8

hex-5-ynoic acid

Conditions
ConditionsYield
With potassium hydroxide for 0.5h; Heating;
With water; potassium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere;

5-Hexynoic acid 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 %.

The 5-Hexynoic acid can be obtained by Hex-5-ynenitrile

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 %.

The 5-Hexynoic acid can react with Methanol to get Hex-5-ynoic acid methyl ester

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

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