METHYL TRIDECANOATE

The Tridecanoic acid,methyl ester is an organic compound with the formula C₁₄H₂₈O₂. The IUPAC name of this chemical is Methyl tridecanoate. With the CAS registry number 1731-88-0, it is also named as Methyl n-tridecanoate. Besides, it should be stored at −20 °C.

Physical properties about Tridecanoic acid,methyl ester are: (1)ACD/LogP: 6.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.02; (5)ACD/BCF (pH 5.5): 22212.73; (6)ACD/BCF (pH 7.4): 22212.73; (7)ACD/KOC (pH 5.5): 44965.93; (8)ACD/KOC (pH 7.4): 44965.93; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.435; (13)Molar Refractivity: 68.68 cm³; (14)Molar Volume: 263.1 cm³; (15)Polarizability: 27.22×10^-24 cm³; (16)Surface Tension: 29.6 dyne/cm; (17)Density: 0.867 g/cm³; (18)Flash Point: 124.9 °C; (19)Enthalpy of Vaporization: 52.9 kJ/mol; (20)Boiling Point: 289.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00217 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-(4-Chloro-phenyl)-2-nitro-propan-1-one. This reaction will need reagent Bu₃SnH, catalyst AIBN and solvent benzene. The reaction time is 90 min with reaction temperature of 80 °C. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
It has risk of serious damage to eyes. When you are using it, wear eye/face protection. 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)InChI: InChI=1/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
(2)InChIKey: JNDDPBOKWCBQSM-UHFFFAOYAC
(3)Std. InChI: InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
(4)Std. InChIKey: JNDDPBOKWCBQSM-UHFFFAOYSA-N 

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.