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Tridecanoic acid,methyl ester

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Name

Tridecanoic acid,methyl ester

EINECS 217-054-8
CAS No. 1731-88-0 Density 0.867 g/cm3
PSA 26.30000 LogP 4.47040
Solubility Not miscible or difficult to mix with water,Miscible with many organic solvents Melting Point 5.5 °C(lit.)
Formula C14H28O2 Boiling Point 289.6 °C at 760 mmHg
Molecular Weight 228.375 Flash Point 124.9 °C
Transport Information N/A Appearance Colourless liquid
Safety 26-39 Risk Codes 41
Molecular Structure Molecular Structure of 1731-88-0 (METHYL TRIDECANOATE) Hazard Symbols IrritantXi
Synonyms

NSC 163375;Methyln-tridecanoate;Methyl tridecanoate;

Article Data 42

Tridecanoic acid,methyl ester Specification

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.

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