5-icosylbenzene-1,3-diol

• ChemBase ID: 157344
• Molecular Formular: C26H46O2
• Molecular Mass: 390.64224
• Monoisotopic Mass: 390.34978071
• SMILES: CCCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3
• InChIKey: JCDQIGVVGKBORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-icosylbenzene-1,3-diol
• IUPAC Traditional name: 5-icosylbenzene-1,3-diol
• Synonyms: 5-Eicosyl-1,3-benzenediol; 5-Eicosyl-1,3-dihydroxybenzene; 5-Eicosylresorcinol; 5-二十烷基-1,3-二羟基苯; 5-二十烷基-1,3-苯二酚; 5-二十烷基间苯二酚

Database IDs

• CAS Number: 64645-61-0
• MDL Number: MFCD09743632
• PubChem SID: 162251481
• PubChem CID: 15775324

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.326282
• LogD (pH = 7.4): 10.321621
• Log P: 10.326342
• Molar Refractivity: 122.48 cm^3
• Polarizability: 48.347332 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C26H46O2