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| CAS No.: | 5663-96-7 |
|---|---|
| Name: | 2-Octynoic acid |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| Synonyms: | 2-Octyn-1-oicacid;NSC 75855;Pentylpropiolic acid; |
| EINECS: | 227-121-3 |
| Density: | 1.011 g/cm3 |
| Melting Point: | 2-5 °C(lit.) |
| Boiling Point: | 256.3 °C at 760 mmHg |
| Flash Point: | 101.1 °C |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21/22-34 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 3265 |
| PSA: | 37.30000 |
| LogP: | 1.65470 |
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Specification
This chemical is called 2-Octynoic acid, and its systematic name is Oct-2-ynoic acid. With the molecular formula of C8H12O2, its product categories are C8; Carbonyl Compounds; Carboxylic Acids. The CAS registry number of this chemical is 5663-96-7. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the 2-Octynoic acid can be summarised as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.01; (4)ACD/LogD (pH 7.4): -0.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 38.68 cm3; (15)Molar Volume: 138.5 cm3; (16)Polarizability: 15.33×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.011 g/cm3; (19)Flash Point: 101.1 °C; (20)Enthalpy of Vaporization: 54.37 kJ/mol; (21)Boiling Point: 256.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00475 mmHg at 25°C.
Production method of this chemical: The 2-Octynoic acid could be obtained by the reactant of oct-2-ynoic acid allyl ester. This reaction needs the solvent of morpholine, -1,3-bis(diphenylphosphino)propane. The yield is 100 %.
Uses of this chemical: The 2-Octynoic acid could react with diazomethane, and obtain the oct-2-ynoic acid methyl ester. This reaction needs the solvent of diethyl ether. The yield is 95 %.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, skin and if swallowed. It causes burns. You should wear suitable protective clothing if you use it. In case of contacting 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(C#CCCCCC)O
2.InChI: InChI=1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
3.InChIKey: BQDKCWCMDBMLEH-UHFFFAOYAX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 18mg/kg (18mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05747, |