docosane

• ChemBase ID: 108416
• Molecular Formular: C22H46
• Molecular Mass: 310.60064
• Monoisotopic Mass: 310.35995147
• SMILES: CCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
• InChIKey: HOWGUJZVBDQJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosane
• IUPAC Traditional name: docosane
• Synonyms: n-Docosane; n-DOCOSANE; Docosane; 正二十二烷; 二十二烷

Database IDs

• CAS Number: 629-97-0
• EC Number: 211-121-5
• MDL Number: MFCD00009348
• Beilstein Number: 1702206
• PubChem SID: 24867949; 24867506; 162095634; 24848154; 24867504
• PubChem CID: 12405

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.244237
• LogD (pH = 7.4): 10.244237
• Log P: 10.244237
• Molar Refractivity: 103.0242 cm^3
• Polarizability: 41.38067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42-45 °C; 42-45 °C(lit.); 43°C; 43-46 °C; 43-46°C
• Boiling Point: 368-369°C; 369 °C(lit.); 369°C
• Flash Point: >110°C(230°F); 113 °C; 235 °F; 235.4 °F
• Density: 0.777; 0.778 g/mL at 25 °C(lit.)
• Refractive Index: 1.4455
• Vapor Pressure: <1 mmHg ( 21.1 °C)
• Vapor Density: 10.8 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)20CH3

DETAILS

MP Biomedicals - 05207281

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 134457

Packaging
25, 100 g in glass bottle