3-pentadecylphenol

• ChemBase ID: 104486
• Molecular Formular: C21H36O
• Molecular Mass: 304.50994
• Monoisotopic Mass: 304.27661577
• SMILES: CCCCCCCCCCCCCCCc1cccc(O)c1
• Canonical SMILES: CCCCCCCCCCCCCCCc1cccc(c1)O
• InChI: InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
• InChIKey: PTFIPECGHSYQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentadecylphenol
• IUPAC Traditional name: phenol, 3-pentadecyl-
• Synonyms: 3-n-PENTADECYLPHENOL; m-PENTADECYL PHENOL TECHNICAL GRADE; 2-Deoxy-urushiol I; 3-Pentadecylphenol; 间十五烷基酚; 3-十五烷基苯酚

Database IDs

• CAS Number: 501-24-6
• EC Number: 207-921-9
• MDL Number: MFCD00002310
• PubChem SID: 162091644; 24898535
• PubChem CID: 68146

CALCULATED PROPERTIES

• Acid pKa: 10.105147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.407052
• LogD (pH = 7.4): 8.406213
• Log P: 8.4070635
• Molar Refractivity: 97.4941 cm^3
• Polarizability: 38.55619 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.); 50-53°C
• Boiling Point: 190-195 °C/1 mmHg(lit.); 190-195°C @ 1 mm
• Flash Point: 235.4 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >90%; 90%
• Grade: TECHNICAL; technical grade
• Linear Formula: CH3(CH2)14C6H4OH

DETAILS

MP Biomedicals - 02156083

Purity: >90%

MP Biomedicals - 05216498

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P4402

Packaging
100, 500 g in glass bottle