hentriacontane

• ChemBase ID: 112605
• Molecular Formular: C31H64
• Molecular Mass: 436.83986
• Monoisotopic Mass: 436.50080205
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
• InChIKey: IUJAMGNYPWYUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hentriacontane
• IUPAC Traditional name: hentriacontane
• Synonyms: n-HENTRIACONTANE (C31); Hentriacontane; Hentriacontane; 三十一烷

Database IDs

• CAS Number: 630-04-6
• MDL Number: MFCD00048745
• Beilstein Number: 1709817
• PubChem SID: 162097362; 24873811
• PubChem CID: 12410
• CHEBI ID: 5659
• CHEMBL: 257490
• Chemspider ID: 11904
• KEGG ID: C08376
• MeSH Name: hentriacontane
• Wikipedia Title: Hentriacontane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.245355
• LogD (pH = 7.4): 14.245355
• Log P: 14.245355
• Molar Refractivity: 144.4332 cm^3
• Polarizability: 58.003906 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White, opaque, waxy crystals
• Melting Point: 67.45 - 69.25°C (340.6 - 342.4 K); 67-69 °C
• Boiling Point: 458°C
• Density: 781 mg mL^-1 at 68 C
• Partition Coefficient: 16.501
• Heat Capacity: 912 J K^-1 mol^-1 (at 50 °C)

Safety Information

• German water hazard class: 3
• Safety Statements: S22, S24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Mechanism of Action: Membranotropic

Product Information

• Purity: ≥98.0% (GC)
• Grade: analytical standard
• Biological Source: Isol. from Aleurites moluccana leaves, occurs in Euphorbiaceae species. Constit. of many waxes.
• Shelf Life: (limited shelf life, expiry date on the label)
• Application(s): Shows analgesic activity
• Linear Formula: CH3(CH2)29CH3

DETAILS

MP Biomedicals - 05224862

MP Biomedicals Rare Chemical collection

REFERENCES

• Heilbron, I.H. et al., J.C.S., 1934, 1573
• Keller, A. et al., J. Polym. Sci., Polym. Phys. Ed., 1970, 8, 19, (synth, ir)
• Karrer, W. et al., Konstitution und Vorkommen der Organischen Pflanzenstoffe, 2nd edn., Birkhuser Verlag, Basel, 1972, no. 18, (occur)
• Gnecco, S. et al., Bol. Soc. Chil. Quim., 1996, 41, 229-233, (occur)
• Meyre-silva, C. et al., Phytomedicine, 1998, 5, 109-113, (activity)