hexyllithium

• ChemBase ID: 127698
• Molecular Formular: C6H13Li
• Molecular Mass: 92.10842
• Monoisotopic Mass: 92.11772997
• SMILES: CCCCCC[Li]
• Canonical SMILES: [Li]CCCCCC
• InChI: InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3
• InChIKey: RMKNFFPDYCVCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyllithium
• IUPAC Traditional name: hexyllithium
• Synonyms: Hexyllithium solution; HxLi; NHL; Hexyllithium; n-Hexyllithium; 己基锂 溶液; 正己基锂

Database IDs

• CAS Number: 21369-64-2
• EC Number: 404-950-0
• MDL Number: MFCD00191446
• Beilstein Number: 3600261
• PubChem SID: 24877853; 162222016; 24870524
• PubChem CID: 2733163
• Chemspider ID: 10626845
• Wikipedia Title: Hexyllithium

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2801
• LogD (pH = 7.4): 2.2801
• Log P: 2.2801
• Molar Refractivity: 28.5199 cm^3
• Polarizability: 13.0138035 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Reacts violently in water; Soluble in hydrocarbons, ether, and THF
• Apperance: yellow-brown
• Boiling Point: 69 °C
• Flash Point: -10°C(14°F); 15.8 °F; -9 °C
• Density: 0.690; 0.70 g/mL at 20 °C; 0.708 g/mL at 25 °C
• pKa: approx. 40

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X
• UN Number: 3394; UN3392
• German water hazard class: 2
• Hazard Class: 4.2
• Packing Group: 1; I
• Risk Statements: 11-14/15-17-35-48/20-51/53-62-65-67; 14-17-35-48/20-62-51/53-67
• Safety Statements: 26-36/37/39-43-45-61; 26-36/37/39-43-45-61-62
• TSCA Listed: 是
• EU Index: 003-002-00-X
• GHS Pictograms: GHS02; : Water-react. 1, Pyr. Sol. 1; GHS05; : Skin Corr. 1A; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 260, 250, 314; H225-H250-H260-H304-H314-H336-H361f-H373-H411; H250-H314-H318-H361-H373-H336-H411-H401
• GHS Precautionary statements: P210-P222-P223-P231 + P232-P370 + P378-P422; P280-P273-P305+P351+P338-P309-P310-P370+P378I
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3394 4.2/PG 1
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 33% (ca 2.47M) soln. in hexane
• Concentration: ~2.3 M in hexane; 2.3 M in hexane
• Grade: purum
• Linear Formula: CH3(CH2)5Li

DETAILS

Sigma Aldrich - 468568

Packaging
1 L in Sure/Seal™
4×25, 100 mL in Sure/Seal™

Sigma Aldrich - 53200

Application
Strong base; no gaseous by-product is formed upon workup

REFERENCES

• Supplied in septum cap bottle.