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Name
METHYL 5-METHYLNICOTINATE
- EINECS -0
- CAS No. 29681-45-6
- Article Data14
- CAS DataBase
- Density 1.104 g/cm3
- Solubility
- Melting Point 46-48oC
- Formula C8H9NO2
- Boiling Point 228.5 °C at 760 mmHg
- Molecular Weight 151.165
- Flash Point 92 °C
- Transport Information
- Appearance White Crystalline Solid
- Safety 26-36
- Risk Codes 36/38
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms Nicotinicacid, 5-methyl-, methyl ester (8CI);5-Methylnicotinic acid methyl ester;Methyl 5-methyl-3-pyridinecarboxylate;Methyl 5-methylnicotinate;NSC 83076;5-Methyl-nicotinic acid methyl ester;
- PSA 39.19000
- LogP 1.17660
Methyl 5-methylnicotinate Specification
The Methyl 5-methylnicotinate with the cas number 29681-45-6 is also called 3-Pyridinecarboxylicacid,5-methyl-,methylester(9CI). Both the systematic name and IUPAC name are methyl 5-methylpyridine-3-carboxylate. Its molecular formula is C8H9NO2. This chemical belongs to the following product categories: (1)CARBOXYLICESTER; (2)Nicotine Derivatives; (3)Metabolites. It is a metabolite of Nicotine.
The properties of the chemical are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 39.19 Å2; (7)Index of Refraction: 1.51; (8)Molar Refractivity: 40.94 cm3; (9)Molar Volume: 136.8 cm3; (10)Polarizability: 16.23×10-24cm3; (11)Surface Tension: 39.9 dyne/cm; (12)Enthalpy of Vaporization: 46.51 kJ/mol; (13)Vapour Pressure: 0.0733 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of diazomethane and 5-methyl-nicotinic acid. This reaction needs solvent diethyl ether and methanol. The yield is 63%.
Uses: This chemical can react with 1-vinyl-pyrrolidin-2-one, to product 5-methylmyosmine. The yield is 71%.
When you are using this chemical, please be cautious about it as the following: (1)Irritating to eyes and skin; (2)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (3)Wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cncc(c1)C
(2)InChI: InChI=1/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
(3)InChIKey: KQILMMLAGGFMCM-UHFFFAOYAO
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