2-Octynoic acid

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,