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111-59-1

Basic Information
CAS No.: 111-59-1
Name: PROPYL OLEATE
Article Data: 32
Molecular Structure:
Molecular Structure of 111-59-1 (PROPYL OLEATE)
Formula: C21H40O2
Molecular Weight: 324.547
Synonyms: 9-Octadecenoicacid (Z)-, propyl ester;Oleic acid, propyl ester (6CI,7CI,8CI);Emery 2302;Propyl (Z)-9-octadecenoate;Propyl oleate;
EINECS: 203-885-3
Density: 0.871 g/cm3
Melting Point: -32.8 °C
Boiling Point: 400.6 °C at 760 mmHg
Flash Point: 90.9 °C
Solubility: 2.83μg/L at 20℃
Appearance: liquid
PSA: 26.30000
LogP: 6.97710
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Specification

The 9-Octadecenoic acid (9Z)-, propyl ester, with the CAS registry number 111-59-1, is also known as Propyl oleate. Its EINECS registry number is 203-885-3. This chemical's molecular formula is C21H40O2 and molecular weight is 324.54. What's more, its IUPAC name is Propyl (Z)-octadec-9-enoate. In addition, it must be stored at -20°C

Physical properties about 9-Octadecenoic acid (9Z)-, propyl ester are: (1)ACD/LogP: 9.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.22; (4)ACD/LogD (pH 7.4): 9.22; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2479253.75; (8)ACD/KOC (pH 7.4): 2479253.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 101.17 cm3; (15)Molar Volume: 372.2 cm3; (16)Polarizability: 40.1×10-24 cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 0.871 g/cm3; (19)Flash Point: 90.9 °C; (20)Enthalpy of Vaporization: 65.15 kJ/mol; (21)Boiling Point: 400.6 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-06 mmHg at 25 °C.

Preparation of 9-Octadecenoic acid (9Z)-, propyl ester: this chemical is prepared by reaction of Octadec-9-enoic acid methyl ester with Propan-1-ol by heating. The reaction needs reagent (CH3)3SiCl. The reaction time is 2 hours. The yield is about 96 %.

The 9-Octadecenoic acid (9Z)- can be obtained by Octadec-9-enoic acid methyl ester and Propan-1-ol.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCC)CCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-
(3) InChIKey: BVWMJLIIGRDFEI-QXMHVHEDBA