sodium octadecanoate

• ChemBase ID: 112178
• Molecular Formular: C18H35NaO2
• Molecular Mass: 306.45907
• Monoisotopic Mass: 306.25347464
• SMILES: [Na+].CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
• InChIKey: RYYKJJJTJZKILX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium octadecanoate
• IUPAC Traditional name: potassium formula 300; sodium n-octadecanoate
• Synonyms: SODIUM STEARATE; sodium octadecanoate; Sodium stearate; Octadecanoic acid sodium salt; Stearic acid sodium salt; 十八烷酸 钠盐; 硬脂酸 钠盐; 硬脂酸钠

Database IDs

• CAS Number: 822-16-2
• EC Number: 212-490-5
• MDL Number: MFCD00036404
• Beilstein Number: 3576813
• Merck Index: 148678
• PubChem SID: 162098140; 24855995; 24899554
• PubChem CID: 2724691
• Chemspider ID: 12639
• Unique Ingredient Identifier: QU7E2XA9TG
• Wikipedia Title: Sodium_stearate

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Slowly soluble in cold water. Solubility increases with temperature; soluble in water
• Apperance: powder; Powder; Yellow/white solid
• Melting Point: 205°C; 245 - 255°C

Safety Information

• RTECS: WI4725000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥88% fatty acids (as stearic acid) basis; ≥96.0%; ≥98.0% (T); ≥99%
• Grade: SAJ first grade
• Impurities: ≤0.2% free alkali (as NaOH); ≤8% Na
• Loss on Drying: ≤2.5% loss on drying, 105 °C
• Linear Formula: CH3(CH2)16COONa

DETAILS

Sigma Aldrich - 26421

Application
Stearic acid is used to study effects on ER stress, cell death, and apolipoprotein B synthesis, degradation, and secretion in cultured cells.
Biochem/physiol Actions
Stearic acid induces ER stress and cell death via effects on ER luminal calcium stores in H4IIE liver cells and primary hepatocytes 1.