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Heptadecanoic acid,methyl ester

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Name

Heptadecanoic acid,methyl ester

EINECS 217-055-3
CAS No. 1731-92-6 Density 0.864 g/cm3
PSA 26.30000 LogP 6.03080
Solubility N/A Melting Point 29.8-30.3 °C(lit.)
Formula C18H36O2 Boiling Point 337.1 °C at 760 mmHg
Molecular Weight 284.483 Flash Point 161.2 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 1731-92-6 (METHYL HEPTADECANOATE) Hazard Symbols N/A
Synonyms

Margaricacid methyl ester;Methyl heptadecanoate;Methyl margarate;NSC 97364;

Article Data 23

Heptadecanoic acid,methyl ester Specification

The Heptadecanoic acid,methyl ester is an organic compound with the formula C18H36O2. The IUPAC name of this chemical is Methyl heptadecanoate. With the CAS registry number 1731-92-6, it is also named as Margaric acid methyl ester. Besides, it should be stored at 2-8 °C.

Physical properties about Heptadecanoic acid,methyl ester are: (1)ACD/LogP: 8.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.15; (4)ACD/LogD (pH 7.4): 8.15; (5)ACD/BCF (pH 5.5): 916023.13; (6)ACD/BCF (pH 7.4): 916023.13; (7)ACD/KOC (pH 5.5): 644319.94; (8)ACD/KOC (pH 7.4): 644319.94; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.442; (13)Molar Refractivity: 87.21 cm3; (14)Molar Volume: 329.1 cm3; (15)Polarizability: 34.57×10-24 cm3; (16)Surface Tension: 30.4 dyne/cm; (17)Density: 0.864 g/cm3; (18)Flash Point: 161.2 °C; (19)Enthalpy of Vaporization: 58.03 kJ/mol; (20)Boiling Point: 337.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000107 mmHg at 25 °C. 

Preparation: this chemical can be prepared by Methyl heptadeca-3,7,11,16-tetraenoate. This reaction will need reagent H2, catalyst PtO2 and solvent hexane. The reaction time is 4 hours min with reaction temperature of 50 °C. The yield is about 100%.

Uses of Heptadecanoic acid,methyl ester: it can be used to produce 1-Benzotriazol-1-yl-1-pyrrol-1-yl-octadecan-2-one at temperature of -78 - 20 °C. It will need reagent n-BuLi and solvents tetrahydrofuran; hexane with reaction time of 12 hours. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
When you are using it, avoid contact with skin and eyes, and do not breathe dust.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
(2)InChIKey: HUEBIMLTDXKIPR-UHFFFAOYAR
(3)Std. InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
(4)Std. InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N

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