5-henicosylbenzene-1,3-diol

• ChemBase ID: 157343
• Molecular Formular: C27H48O2
• Molecular Mass: 404.66882
• Monoisotopic Mass: 404.36543078
• SMILES: CCCCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
• InChIKey: BLHLKJLSYHEOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-henicosylbenzene-1,3-diol
• IUPAC Traditional name: 5-henicosylbenzene-1,3-diol
• Synonyms: 5-Heneicosyl-1,3-benzenediol; 5-Heneicosyl-1,3-dihydroxybenzene; 5-Heneicosylresorcinol; 5-二十一烷基间苯二酚

Database IDs

• CAS Number: 70110-59-7
• MDL Number: MFCD09743629
• Beilstein Number: 2390277
• PubChem SID: 162251480
• PubChem CID: 155461

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.77085
• LogD (pH = 7.4): 10.76619
• Log P: 10.77091
• Molar Refractivity: 127.081 cm^3
• Polarizability: 50.193665 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 20
• 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): C27H48O2