Undecanoic acid

Reported in EPA TSCA Inventory.

The Undecanoic acid is an organic compound with the formula C₁₁H₂₂O₂. The IUPAC name of this chemical is undecanoic acid. With the CAS registry number 112-37-8, it is also named as 1-Decanecarboxylate. The product's categories are Alkylcarboxylic Acids; Monofunctional & alpha, omega-Bifunctional Alkanes; Monofunctional Alkanes. Besides, it is a white to pale yellowish low melting solid, which should be stored in a cool and dry place. It is the intermediate of liquid crystals.

Physical properties about Undecanoic acid are: (1)ACD/LogP: 4.50; (2)ACD/LogD (pH 5.5): 3.71; (3)ACD/LogD (pH 7.4): 1.91; (4)ACD/BCF (pH 5.5): 249.88; (5)ACD/BCF (pH 7.4): 4.02; (6)ACD/KOC (pH 5.5): 1080.03; (7)ACD/KOC (pH 7.4): 17.35; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.445; (13)Molar Refractivity: 54.57 cm³; (14)Molar Volume: 204.7 cm³; (15)Polarizability: 21.63×10^-24cm³; (16)Surface Tension: 33.2 dyne/cm; (17)Density: 0.909 g/cm³; (18)Flash Point: 128.2 °C; (19)Enthalpy of Vaporization: 55.15 kJ/mol; (20)Boiling Point: 283.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00151 mmHg at 25°C.

Preparation: this chemical can be prepared by undecanal. This reaction will need reagent sodium dichromate dihydrate/sulfuric acid and solvent H₂O, diethyl ether. The yield is about 37.7%.

Uses of Undecanoic acid: it can be used to produce dodecan-2-one at room temperature. It will need reagent diethyl ether with reaction time of 1 hour. The yield is about 58%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of 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)CCCCCCCCCC
(2)InChI: InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
(3)InChIKey: ZDPHROOEEOARMN-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
(5)Std. InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	140mg/kg (140mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.