5-heptadecylbenzene-1,3-diol

• ChemBase ID: 157352
• Molecular Formular: C23H40O2
• Molecular Mass: 348.5625
• Monoisotopic Mass: 348.30283052
• SMILES: CCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3
• InChIKey: BBGNINPPDHJETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-heptadecylbenzene-1,3-diol
• IUPAC Traditional name: 5-heptadecylbenzene-1,3-diol
• Synonyms: 5-Heptadecyl-1,3-benzenediol; 5-Heptadecyl-1,3-dihydroxybenzene; 5-Heptadecylresorcinol; 5-十七烷基间苯二酚

Database IDs

• CAS Number: 41442-57-3
• MDL Number: MFCD09743627
• Beilstein Number: 2287460
• PubChem SID: 162251489
• PubChem CID: 181700

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.992576
• LogD (pH = 7.4): 8.987915
• Log P: 8.992635
• Molar Refractivity: 108.677 cm^3
• Polarizability: 42.808674 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

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): C23H40O2