lithium(1+) ion hexadecanoate

• ChemBase ID: 152506
• Molecular Formular: C16H31LiO2
• Molecular Mass: 262.35714
• Monoisotopic Mass: 262.24840978
• SMILES: [Li+].CCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)[O-].[Li+]
• InChI: InChI=1S/C16H32O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1
• InChIKey: BZMIKKVSCNHEFL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion hexadecanoate
• IUPAC Traditional name: lithium(1+) ion n-hexadecanoate
• Synonyms: Palmitic acid lithium salt; Lithium palmitate; 棕榈酸 锂盐; 软脂酸锂

Database IDs

• CAS Number: 20466-33-5
• EC Number: 243-842-6
• MDL Number: MFCD00137401
• Beilstein Number: 3919098
• PubChem SID: 162246651; 24886941
• PubChem CID: 23688914

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 87.9207 cm^3
• Polarizability: 30.60571 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 226-229 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT)
• Linear Formula: CH3(CH2)14COOLi

DETAILS

Sigma Aldrich - 76128

Packaging
10 g in glass bottle