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61792-39-0

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Basic Information
CAS No.: 61792-39-0
Name: ammonium 3-octyloxiran-2-octanoate
Molecular Structure:
Molecular Structure of 61792-39-0 (ammonium 3-octyloxiran-2-octanoate)
Formula: C18H37NO3
Molecular Weight: 315.49
Synonyms: Oxiraneoctanoic acid, 3-octyl-, ammonium salt (9CI);Ammonium 9,10-diepoxystearate;Ammonium 9,10-dioxystearate;Azane; 8-(3-octyloxiran-2-yl)octanoic acid;Ammonium 3-octyloxiran-2-octanoate;2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt;8-(3-Octyloxiran-2-yl)octanoic acid ammoniate (1:1);Oxiraneoctanoic acid, 3-octyl-, ammonium salt;
EINECS: 263-221-3
Boiling Point: 422.9 °C at 760 mmHg
Flash Point: 141.1 °C
PSA: 52.66000
LogP: 4.36120
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    2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt (1:1)

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  • 2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt (1:1)

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    2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt (1:1)

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Specification

The 2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt (1:1), with the CAS registry number 61792-39-0, is also known as Ammonium 3-octyloxiran-2-octanoate. This chemical's molecular formula is C18H37NO3 and molecular weight is 315.49. What's more, its systematic name is 8-(3-Octyloxiran-2-yl)octanoic acid ammoniate (1:1) and its EINECS number is 263-221-3.

Physical properties of 2-Oxiraneoctanoic acid, 3-octyl-, ammonium salt (1:1) are: (1)ACD/LogP: 6.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 4340.06; (6)ACD/BCF (pH 7.4): 69.6; (7)ACD/KOC (pH 5.5): 8290.27; (8)ACD/KOC (pH 7.4): 132.94; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 38.83 Å2; (13)Flash Point: 141.1 °C; (14)Enthalpy of Vaporization: 74.27 kJ/mol; (15)Boiling Point: 422.9 °C at 760 mmHg; (16)Vapour Pressure: 2.46E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCC1C(O1)CCCCCCCC(=O)O.N
(2)InChI: InChI=1S/C18H34O3.H3N/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20;/h16-17H,2-15H2,1H3,(H,19,20);1H3
(3)InChIKey: QEJJTNVKOQFTEP-UHFFFAOYSA-N