5-tridecylbenzene-1,3-diol

• ChemBase ID: 157349
• Molecular Formular: C19H32O2
• Molecular Mass: 292.45618
• Monoisotopic Mass: 292.24023026
• SMILES: CCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3
• InChIKey: UXOGOSLLGMYCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tridecylbenzene-1,3-diol
• IUPAC Traditional name: grevillol
• Synonyms: 1,3-Dihydroxy-5-tridecylbenzene; 5-Tridecyl-1,3-benzenediol; 5-Tridecylresorcinol; 1,3-二羟基-5-十三烷基苯; 5-十三烷基-1,3-苯二醇; 5-十三烷基间苯二酚

Database IDs

• CAS Number: 5259-01-8
• MDL Number: MFCD16660790
• Beilstein Number: 2332964
• PubChem SID: 162251486
• PubChem CID: 174862

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.2143006
• LogD (pH = 7.4): 7.2096405
• Log P: 7.2143607
• Molar Refractivity: 90.273 cm^3
• Polarizability: 35.424934 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36/37-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H413
• GHS Precautionary statements: P280-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): C19H32O2