tetracontane

• ChemBase ID: 104678
• Molecular Formular: C40H82
• Molecular Mass: 563.07908
• Monoisotopic Mass: 562.64165262
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
• InChIKey: KUPLEGDPSCCPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracontane
• IUPAC Traditional name: tetracontane
• Synonyms: n-Tetracontane; Tetracontane; ALKANE C40; N-TETRACONTANE; n-Tetracontane; 正四十烷; 四十烷; 正四十烷

Database IDs

• CAS Number: 4181-95-7
• EC Number: 224-055-7
• MDL Number: MFCD00015267
• Beilstein Number: 1800152
• PubChem SID: 162091914; 24888851; 24867971; 24888850
• PubChem CID: 20149

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 18.246473
• LogD (pH = 7.4): 18.246473
• Log P: 18.246473
• Molar Refractivity: 185.8422 cm^3
• Polarizability: 74.627205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Flakes
• Melting Point: 80-83 °C; 80-84 °C(lit.); 80-84°C; 81-83°C
• Boiling Point: 150°C/0.001mm
• Density: 0.779

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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); 97%; 97% min
• Grade: analytical standard
• Packaging: ampule of 500 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)38CH3

DETAILS

MP Biomedicals - 02156773

Purity: 97%
Crystalline

MP Biomedicals - 05211175

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 87087

Packaging
1, 5 g in glass bottle