lithium(1+) ion 2-ethylhexan-1-olate

• ChemBase ID: 142007
• Molecular Formular: C8H17LiO
• Molecular Mass: 136.16098
• Monoisotopic Mass: 136.14394471
• SMILES: [Li+].CCCCC(CC)C[O-]
• Canonical SMILES: CCCCC(CC)C[O-].[Li+]
• InChI: InChI=1S/C8H17O.Li/c1-3-5-6-8(4-2)7-9;/h8H,3-7H2,1-2H3;/q-1;+1
• InChIKey: LWKRTMNGAUUVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-ethylhexan-1-olate
• IUPAC Traditional name: lithium(1+) ion 2-ethylhexan-1-olate
• Synonyms: Lithium 2-ethyl-1-hexanolate; Lithium 2-ethyl-1-hexylate; Lithium 2-ethylhexoxide; 2-乙基-1-己酸锂; 2-乙基己基锂; 2-乙基己醇锂

Database IDs

• MDL Number: MFCD05865219
• PubChem SID: 162236239; 24883014
• PubChem CID: 23694754

CALCULATED PROPERTIES

• Acid pKa: 17.698263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5040007
• LogD (pH = 7.4): 2.5040007
• Log P: 2.5040007
• Molar Refractivity: 50.9598 cm^3
• Polarizability: 15.798378 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 25 °F; -4 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N)
• UN Number: 1206
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34-50/53-65-67
• Safety Statements: 9-16-26-29-33-36/37/39-60-61-62
• RID/ADR: UN 1206 3/PG 2

Product Information

• Concentration: 10-13 wt. % in heptane
• Impurities: <2% 2-Ethyl-1-hexanol
• Linear Formula: LiOCH2CH(CH2CH3)(CH2)3CH3

DETAILS

Sigma Aldrich - 639222

Packaging
5 mL in glass bottle