4-dodecylbenzene-1,3-diol

• ChemBase ID: 147544
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: CCCCCCCCCCCCc1ccc(cc1O)O
• Canonical SMILES: CCCCCCCCCCCCc1ccc(cc1O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3
• InChIKey: JJWVPHWHEGQZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-dodecylbenzene-1,3-diol
• IUPAC Traditional name: 4-dodecylbenzene-1,3-diol
• Synonyms: 4-Dodecylresorcinol; 4-十二烷基间苯二酚

Database IDs

• CAS Number: 24305-56-4
• EC Number: 246-145-5
• MDL Number: MFCD00002282
• PubChem SID: 162241732; 24893663
• PubChem CID: 90458

CALCULATED PROPERTIES

• Acid pKa: 9.552105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7697535
• LogD (pH = 7.4): 6.76676
• Log P: 6.769792
• Molar Refractivity: 85.672 cm^3
• Polarizability: 33.57944 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.)
• Boiling Point: 224-226 °C/6 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)11C6H3-1,3-(OH)2

DETAILS

Sigma Aldrich - D222607

Packaging
10 g in glass bottle