5-pentadecylbenzene-1,3-diol

• ChemBase ID: 157351
• Molecular Formular: C21H36O2
• Molecular Mass: 320.50934
• Monoisotopic Mass: 320.27153039
• SMILES: CCCCCCCCCCCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
• InChIKey: KVVSCMOUFCNCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-pentadecylbenzene-1,3-diol
• IUPAC Traditional name: cardol
• Synonyms: 1,3-Dihydroxy-5-pentadecylbenzene; 5-Pentadecyl-1,3-benzenediol; 5-Pentadecylresorcinol; 1,3-二羟基-5-十五烷基苯; 5-十五烷基-1,3-苯二酚; 5-十五烷间苯二酚

Database IDs

• CAS Number: 3158-56-3
• EC Number: 221-599-7
• MDL Number: MFCD00002292
• Beilstein Number: 1982742
• PubChem SID: 162251488
• PubChem CID: 76617

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.103438
• LogD (pH = 7.4): 8.098778
• Log P: 8.1034975
• Molar Refractivity: 99.475 cm^3
• Polarizability: 39.116604 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 14
• 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
• 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): C21H36O2

DETAILS

Sigma Aldrich - 91822

General description
Occurs in peel and flesh of unripe mangos, Mangifera indica (Anacardiaceae).