13-Docosenoic acid,(9Z)-9-octadecen-1-yl ester, (13Z)- supplier

Name
(Z)-octadec-9-enyl (Z)-docos-13-enoate
EINECS 241-654-9
CAS No. 17673-56-2
Density 0.866 g/cm³
Solubility
Melting Point
Formula C₄₀H₇₆O₂
Boiling Point 637.7 °C at 760 mmHg
Molecular Weight 589.03024
Flash Point 39.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 13-Docosenoicacid, (9Z)-9-octadecenyl ester, (13Z)- (9CI);13-Docosenoic acid, 9-octadecenylester, (Z,Z)- (8CI);9-Octadecen-1-ol, 13-docosenoate, (Z)- (8CI);Cetiol J600;Cetiol J 600DEO;Dynacerin 660;Oleyl erucate;
PSA 26.30000
LogP 14.16500

13-Docosenoic acid,(9Z)-9-octadecen-1-yl ester, (13Z)- Specification

The 13-Docosenoic acid,(9Z)-9-octadecen-1-yl ester, (13Z)-, with the CAS registry number 17673-56-2 and EINECS registry number 241-654-9, has the systematic name of (9Z)-octadec-9-en-1-yl (13Z)-docos-13-enoate. And the molecular formula of the chemical is C₄₀H₇₆O₂.

The characteristics of 13-Docosenoic acid,(9Z)-9-octadecen-1-yl ester, (13Z)- are as followings: (1)ACD/LogP: 18.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 18.8; (4)ACD/LogD (pH 7.4): 18.8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 36; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 189.25 cm³; (15)Molar Volume: 679.5 cm³; (16)Polarizability: 75.02×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 0.866 g/cm³; (19)Flash Point: 39.3 °C; (20)Enthalpy of Vaporization: 94.19 kJ/mol; (21)Boiling Point: 637.7 °C at 760 mmHg; (22)Vapour Pressure: 3.68E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCCCCCCC\C=C/CCCCCCCC)CCCCCCCCCCC\C=C/CCCCCCCC
(2)InChI: InChI=1/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18-
(3)InChIKey: SZAMSYKZCSDVBH-CLFAGFIQBZ

Product Name

(Z)-octadec-9-enyl (Z)-docos-13-enoate

13-Docosenoic acid,(9Z)-9-octadecen-1-yl ester, (13Z)- Specification

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