METHYL UNDECANOATE

The Undecanoic acid, methylester, with the CAS registry number 1731-86-8 and EINECS registry number 217-053-2, has the systematic name of methyl undecanoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C₁₂H₂₄O₂. What's more, it should be stored at -20°C. 

The characteristics of Undecanoic acid, methylester are as followings: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3459; (6)ACD/BCF (pH 7.4): 3459; (7)ACD/KOC (pH 5.5): 11878.86; (8)ACD/KOC (pH 7.4): 11878.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 59.41 cm³; (15)Molar Volume: 230 cm³; (16)Polarizability: 23.55×10^-24cm³; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.87 g/cm³; (19)Flash Point: 109.4 °C; (20)Enthalpy of Vaporization: 48.33 kJ/mol; (21)Boiling Point: 246.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0275 mmHg at 25°C. 

Preparation of Undecanoic acid, methylester: This chemical can be prepared by methanol and undecanoyltrimethylsilane. The reaction will need reagent Et₄NOTs, and the yield is about 90%. 

You should be cautious while dealing with this chemical. It has risk of serious damage to eyes. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes; Wear suitable protective eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCC
(2)InChI: InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
(3)InChIKey: XPQPWPZFBULGKT-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intravenous	48mg/kg (48mg/kg)		Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966.