sodium hexanoate

• ChemBase ID: 111254
• Molecular Formular: C6H11NaO2
• Molecular Mass: 138.14011
• Monoisotopic Mass: 138.06567387
• SMILES: [Na+].CCCCCC(=O)[O-]
• Canonical SMILES: CCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: UDWXLZLRRVQONG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hexanoate
• IUPAC Traditional name: sodium hexanoate; potassium hexanoate
• Synonyms: Sodium caproate; Sodium hexanoate; SODIUM CAPROATE; 己酸 钠盐; 羊油酸 钠盐

Database IDs

• CAS Number: 10051-44-2
• EC Number: 233-179-0
• MDL Number: MFCD00059056
• Beilstein Number: 3631527
• PubChem SID: 24892571; 162103052
• PubChem CID: 4087444

CALCULATED PROPERTIES

• Acid pKa: 5.090214
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2586634
• LogD (pH = 7.4): -0.47558397
• Log P: 1.8108962
• Molar Refractivity: 41.9107 cm^3
• Polarizability: 12.19328 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99-100%