nonacosane

• ChemBase ID: 104435
• Molecular Formular: C29H60
• Molecular Mass: 408.7867
• Monoisotopic Mass: 408.46950192
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
• InChIKey: IGGUPRCHHJZPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonacosane
• IUPAC Traditional name: nonacosane
• Synonyms: Nonacosane; n-NONACOSANE; Nonacosane; 二十九烷

Database IDs

• CAS Number: 630-03-5
• EC Number: 211-126-2
• MDL Number: MFCD00009356
• Beilstein Number: 1724922
• PubChem SID: 24886653; 162091825; 24857143
• PubChem CID: 12409
• CHEBI ID: 7613
• CHEMBL: 428955
• Chemspider ID: 11903
• KEGG ID: C08384
• MeSH Name: nonacosane
• Wikipedia Title: Nonacosane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.356217
• LogD (pH = 7.4): 13.356217
• Log P: 13.356217
• Molar Refractivity: 135.2312 cm^3
• Polarizability: 54.309845 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White, opaque, waxy crystals
• Melting Point: 61.85 - 65.85°C (335 - 339 K); 63-66 °C; 63-66 °C(lit.)
• Boiling Point: 286 °C/15 mmHg(lit.); 440.85°C (714.0K)
• Density: 808.3 mg mL^-1
• Partition Coefficient: 15.482
• Odor: Odorless

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)27CH3

DETAILS

Sigma Aldrich - 284246

Packaging
100 mg in glass bottle