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| CAS No.: | 1731-92-6 |
|---|---|
| Name: | METHYL HEPTADECANOATE |
| Article Data: | 23 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C18H36O2 |
| Molecular Weight: | 284.483 |
| Synonyms: | Margaricacid methyl ester;Methyl heptadecanoate;Methyl margarate;NSC 97364; |
| EINECS: | 217-055-3 |
| Density: | 0.864 g/cm3 |
| Melting Point: | 29.8-30.3 °C(lit.) |
| Boiling Point: | 337.1 °C at 760 mmHg |
| Flash Point: | 161.2 °C |
| Safety: | 22-24/25 |
| PSA: | 26.30000 |
| LogP: | 6.03080 |
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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%.
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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%.
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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