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1072-39-5

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Basic Information
CAS No.: 1072-39-5
Name: erucic acid
Article Data: 1
Molecular Structure:
Molecular Structure of 1072-39-5 (erucic acid)
Formula: C22H42O2
Molecular Weight: 338.5677
Synonyms: NSC6814;
EINECS: 204-011-3
Density: 0.891 g/cm3
Melting Point: 31°C
Boiling Point: 386.1 °C at 760 mmHg
Flash Point: 349.9 °C
PSA: 37.30000
LogP: 7.66890
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Specification

The 13-Docosenoic acid, with the CAS registry number 1072-39-5, is also known as NSC6814. This chemical's molecular formula is C22H42O2 and molecular weight is 338.56768. Its IUPAC name is called docos-13-enoic acid.

Physical properties of 13-Docosenoic acid: (1)ACD/LogP: 9.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.03; (4)ACD/LogD (pH 7.4): 7.23; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 44138.96; (7)ACD/KOC (pH 5.5): 840838.63; (8)ACD/KOC (pH 7.4): 13489.03; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Index of Refraction: 1.467; (13)Molar Refractivity: 105.59 cm3; (14)Molar Volume: 379.9 cm3; (15)Surface Tension: 33.8 dyne/cm; (16)Density: 0.891 g/cm3; (17)Flash Point: 349.9 °C; (18)Enthalpy of Vaporization: 69.72 kJ/mol; (19)Boiling Point: 386.1 °C at 760 mmHg; (20)Vapour Pressure: 4.91E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)O
(2)InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)
(3)InChIKey: DPUOLQHDNGRHBS-UHFFFAOYSA-N