5-tricosylbenzene-1,3-diol

• ChemBase ID: 156467
• Molecular Formular: C29H52O2
• Molecular Mass: 432.72198
• Monoisotopic Mass: 432.3967309
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3
• InChIKey: OHTBGMREZYLZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tricosylbenzene-1,3-diol
• IUPAC Traditional name: 5-tricosylbenzene-1,3-diol
• Synonyms: 1,3-Dihydroxy-5-tricosylbenzene; 5-Tricosyl-1,3-benzenediol; Tricosylresorcinol (23:0); 5-Tricosylresorcinol; 5-Tricosylresorcinol; 5-Tricosyl-1,3-benzenediol; 1,3-二羟基-5-二十三烷基苯; 5-二十三烷基-1,3-苯二醇; 二十三烷基间苯二酚 (23:0); 5-二十三烷基间苯二酚

Database IDs

• CAS Number: 70110-60-0
• MDL Number: MFCD09743630
• PubChem SID: 162250605
• PubChem CID: 155462

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.659987
• LogD (pH = 7.4): 11.655328
• Log P: 11.660048
• Molar Refractivity: 136.283 cm^3
• Polarizability: 53.88648 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 22
• 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): C29H52O2