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CAS No.: | 6089-09-4 |
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Name: | 4-Pentynoic acid |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C5H6O2 |
Molecular Weight: | 98.1014 |
Synonyms: | Propargylaceticacid; |
EINECS: | 228-028-0 |
Density: | 1.096g/cm3 |
Melting Point: | 54-57 °C(lit.) |
Boiling Point: | 199.2 °C at 760 mmHg |
Flash Point: | 90.8 °C |
Solubility: | Soluble in low polarity organic solvents. Soluble in water. |
Appearance: | white to beige crystalline powder or flakes |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
PSA: | 37.30000 |
LogP: | 0.48440 |
Conditions | Yield |
---|---|
With Jones reagent In acetone at 20℃; for 1h; | 99% |
With Jones reagent In acetone at 0 - 20℃; for 1h; | 82% |
With Jones reagent In acetone at 0 - 20℃; for 1h; | 82% |
The 4-Pentynoic acid, with CAS registry number 6089-09-4, has the systematic name of pent-4-ynoic acid. This chemical is a kind of white to beige crystalline powder or flakes. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C5H6O2.
Physical properties of 4-Pentynoic acid: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -2.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 24.6 cm3; (15)Molar Volume: 89.4 cm3; (16)Polarizability: 9.75×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.096 g/cm3; (19)Flash Point: 90.8 °C; (20)Enthalpy of Vaporization: 47.99 kJ/mol; (21)Boiling Point: 199.2 °C at 760 mmHg; (22)Vapour Pressure: 0.146 mmHg at 25°C.
Preparation: this chemical can be prepared by pent-4-yn-1-ol. This reaction will need reagents chromium (VI)-oxide, aqueous sulfuric acid.
Uses of 4-Pentynoic acid: it can be used to produce pent-4-ynoyl chloride. This reaction will need reagent SOCl2 and solvent benzene.
When you are using this chemical, please be cautious about it as the following:
The 4-Pentynoic acid may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC#C
(2)InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
(3)InChIKey: MLBYLEUJXUBIJJ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
(5)Std. InChIKey: MLBYLEUJXUBIJJ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 28mg/kg (28mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12263, |