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| CAS No.: | 2777-66-4 |
|---|---|
| Name: | METHYL 10-UNDECYNOATE |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C12H20O2 |
| Molecular Weight: | 196.29 |
| Synonyms: | Methyl10-undecynoate; |
| Density: | 0.917 g/cm3 |
| Melting Point: | 42°C |
| Boiling Point: | 251.9 °C at 760 mmHg |
| Flash Point: | 98.4 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 26.30000 |
| LogP: | 2.91340 |
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Specification
The 10-Undecynoic acid,methyl ester, with the CAS registry number 2777-66-4, is also known as Undec-10-ynoic acid methyl ester. This chemical's molecular formula is C12H20O2 and molecular weight is 196.29. What's more, its systematic name is called Methyl undec-10-ynoate.
Physical properties about 10-Undecynoic acid,methyl ester are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 324.79; (6)ACD/BCF (pH 7.4): 324.79; (7)ACD/KOC (pH 5.5): 2184.79; (8)ACD/KOC (pH 7.4): 2184.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 57.24 cm3; (15)Molar Volume: 213.8 cm3; (16)Surface Tension: 33.1 dyne/cm; (17)Density: 0.917 g/cm3; (18)Flash Point: 98.4 °C; (19)Enthalpy of Vaporization: 48.92 kJ/mol; (20)Boiling Point: 251.9 °C at 760 mmHg; (21)Vapour Pressure: 0.02 mmHg at 25 °C.
Preparation of 10-Undecynoic acid,methyl ester: this chemical can be prepared by Methanol with Undec-10-ynoic acid. This reaction needs reagent Thionyl chloride at temperature of -15 °C. The yield is 95 %.
Uses of 10-Undecynoic acid,methyl ester: it is used to produce other chemicals. For example, it is used to produce undec-10-yn-1-ol. The reaction occurs with reagent LAH and solvent Diethyl ether at ambient temperatureg for 2 hours. The yield is 91.6 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCCCCCCCC#C
(2) InChI: InChI=1/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-11H2,2H3
(3) InChIKey: TXFNJLOAXFOJGK-UHFFFAOYAO