tetratetracontane

• ChemBase ID: 112756
• Molecular Formular: C44H90
• Molecular Mass: 619.1854
• Monoisotopic Mass: 618.70425288
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
• InChIKey: KMXFZRSJMDYPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetratetracontane
• IUPAC Traditional name: tetratetracontane
• Synonyms: n-TETRATETRACONTANE; Tetratetracontane; Tetratetracontane; N-Tetratetracontane; 四十四烷; 四十四烷; 正四十四烷

Database IDs

• CAS Number: 7098-22-8
• EC Number: 230-407-0
• MDL Number: MFCD00015268
• Beilstein Number: 1804576
• PubChem SID: 24889064; 162097639; 24861987; 24872157; 24889065; 24867974
• PubChem CID: 23494

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 20.024748
• LogD (pH = 7.4): 20.024748
• Log P: 20.024748
• Molar Refractivity: 204.2462 cm^3
• Polarizability: 82.01535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-87 °C; 85-87 °C(lit.); 85-88 °C; 86°C; 86-90°C

Safety Information

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

Product Information

• Purity: ≥95.0% (GC); ≥98.0% (GC); 96%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 50 mg; ampule of 500 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)42CH3

DETAILS

MP Biomedicals - 05225661

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 358746

Packaging
1 g in glass bottle