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7439-44-3

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Basic Information
CAS No.: 7439-44-3
Name: METHYL BRASSIDATE
Article Data: 1
Molecular Structure:
Molecular Structure of 7439-44-3 (METHYL BRASSIDATE)
Formula: C23H44O2
Molecular Weight: 352.601
Synonyms: 13-Docosenoicacid, methyl ester, (E)- (8CI);Methyl brassidate;Methyl trans-13-docosenoate;
Density: 0.869 g/cm3
Melting Point: 33 °C
Boiling Point: 422.9 °C at 760 mmHg
Flash Point: 84.6 °C
Safety: 22-24/25
PSA: 26.30000
LogP: 7.75730
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Specification

The 13-Docosenoic acid,methyl ester, (13E)-, with the CAS registry number 7439-44-3, is also known as Methyl (13E)-13-docosenoate. This chemical's molecular formula is C23H44O2 and molecular weight is 352.59. What's more, its systematic name is called Methyl (13E)-docos-13-enoate.

Physical properties about 13-Docosenoic acid,methyl ester, (13E)- are: (1)ACD/LogP: 10.29; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 20; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.457; (8)Molar Refractivity: 110.43 cm3; (9)Molar Volume: 405.2 cm3; (10)Surface Tension: 31.3 dyne/cm; (11)Density: 0.869 g/cm3; (12)Flash Point: 84.6 °C; (13)Enthalpy of Vaporization: 67.72 kJ/mol; (14)Boiling Point: 422.9 °C at 760 mmHg; (15)Vapour Pressure: 2.32E-07 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. The gas of this chemical can not breathed. What's more, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCCCCCCCCCC/C=C/CCCCCCCC
(2) InChI: InChI=1/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10+
(3) InChIKey: ZYNDJIBBPLNPOW-ZHACJKMWBV