sodium octanoate

• ChemBase ID: 102742
• Molecular Formular: C8H15NaO2
• Molecular Mass: 166.19327
• Monoisotopic Mass: 166.096974
• SMILES: [Na+].CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
• InChIKey: BYKRNSHANADUFY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium octanoate
• IUPAC Traditional name: potassium octanoate; sodium octanoate
• Synonyms: Sodium caprylate; Octanoic acid sodium salt; Sodium octanoate; CAPRYLIC ACID SODIUM SALT; Caprylic acid sodium salt; Sodium octanoate; SODIUM CAPRYLATE; Sodium octanoate; Sodium octanoate; 羊脂酸 钠盐; 辛酸钠

Database IDs

• CAS Number: 1984-06-1; 201612-61-5; 1984/6/1
• EC Number: 217-850-5
• MDL Number: MFCD00058511
• Beilstein Number: 3597723
• PubChem SID: 24892747; 162090248
• PubChem CID: 23664772

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 51.1127 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear
• Melting Point: ~245 °C (dec.); >300°C; 245°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RH0787000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; ≥98.5% (NT); ≥99% (capillary GC); 96%; 97%; 99-100%
• Grade: puriss.; SAJ first grade
• Description: anionic
• Quality Level: PREMIUM
• Linear Formula: CH3(CH2)6COONa

DETAILS

MP Biomedicals - 05218454

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102895

Sodium Salt
Purity: 99-100%

Sigma Aldrich - C5038

包装
1 kg in poly drum
10, 100, 500 g in poly bottle