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CAS 16558-02-4 SODIUM OLEATE molecular structure lightbox
CAS RN: 16558-02-4

SODIUM OLEATE

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  • Product code: starshine_CAS16558-02-4
  • Purity/Analytical Methods: >99.0%
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16558-02-4 / sodium (Z)-octadec-9-enoate

Standard CAS: 16558-02-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16558-02-4
Multi CAS
No
Molecular Formula
C18H33NaO2
Molecular Weight
304.400000
Exact Mass
304.237825
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChI
InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;
InChIKey
BCKXLBQYZLBQEK-KVVVOXFISA-M

Physical Properties

Melting Point
455 °F (USCG, 1999) 232-235 °C
Density
greater than 1.1 at 68 °F (USCG, 1999)
Physical Description
Oleic acid, [sodium salt] is a light tan solid with a slight tallow-like odor. Sinks and mixes slowly with water. (USCG, 1999) Pellets or Large Crystals; Water or Solvent Wet Solid; Liquid White solid; [Merck Index] Light tan solid; [CAMEO]
Appearance
WHITE CRYSTALS OR YELLOW AMORPHOUS GRANULES WHITE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.83
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
84.46
TPSA
40.13

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
1.78
Consensus LogP
1.71
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H412 (20.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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