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| CAS No.: | 112-39-0 |
|---|---|
| Name: | Methyl hexadecanoate |
| Molecular Structure: | |
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| Formula: | C17H34O2 |
| Molecular Weight: | 270.456 |
| Synonyms: | Palmiticacid, methyl ester (6CI,8CI);Emery 2216;Metholene 2216;Methyl hexadecanoate;Methyl n-hexadecanoate;Methyl palmitate;NSC 4197;Pastell M 16;Uniphat A60;n-Hexadecanoic acid methyl ester; |
| EINECS: | 203-966-3 |
| Density: | 0.865 g/cm3 |
| Melting Point: | 32-35 °C(lit.) |
| Boiling Point: | 332.1 °C at 760 mmHg |
| Flash Point: | 152.8 °C |
| Solubility: | INSOLUBLE |
| Appearance: | Clear colorless liquid or low melting solid |
| Safety: | 22-24/25 |
| PSA: | 26.30000 |
| LogP: | 5.64070 |
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Specification
The Hexadecanoic acid,methyl ester, with the CAS registry number 112-39-0 and EINECS registry number 203-966-3, has the systematic name of methyl hexadecanoate. It is a kind of clear colorless liquid or low melting solid, and belongs to the following product categories: Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives; Analytical Chemistry; Fatty Acid Methyl Esters (GC Standard); Standard Materials for GC. And the molecular formula of the chemical is C17H34O2. What's more while dealing with this chemical, you should not breathe dust and then try to avoid contact with skin and eyes.
The characteristics of Hexadecanoic acid,methyl ester are as followings: (1)ACD/LogP: 7.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.62; (4)ACD/LogD (pH 7.4): 7.62; (5)ACD/BCF (pH 5.5): 361476.59; (6)ACD/BCF (pH 7.4): 361476.59; (7)ACD/KOC (pH 5.5): 331166.75; (8)ACD/KOC (pH 7.4): 331166.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 82.58 cm3; (15)Molar Volume: 312.6 cm3; (16)Polarizability: 32.73×10-24cm3; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 0.865 g/cm3; (19)Flash Point: 152.8 °C; (20)Enthalpy of Vaporization: 57.49 kJ/mol; (21)Boiling Point: 332.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000149 mmHg at 25°C.
Preparation of Hexadecanoic acid,methyl ester: This chemical can be prepared by hexadecanoic acid and methanol. The reaction will need reagent bromine. The reaction time is 4 hours with ambient temperature, and the yield is about 95%.
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Uses of Hexadecanoic acid,methyl ester: It can react with propan-1-ol to produce palmitic acid propyl ester. This reaction will need reagent (CH3)3SiCl. The reaction time is 6 hours with temperature of 25°C, and the yield is about 95%.
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Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
(3)InChIKey: FLIACVVOZYBSBS-UHFFFAOYAK