4-heptylphenol

• ChemBase ID: 3576
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: CCCCCCCc1ccc(O)cc1
• Canonical SMILES: CCCCCCCc1ccc(cc1)O
• InChI: InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
• InChIKey: KNDDEFBFJLKPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptylphenol
• IUPAC Traditional name: 4-n-heptylphenol; heptanyl-P-phenol
• Synonyms: 4-(Hept-1-yl)phenol; Heptanyl-P-Phenol; 4-n-Heptylphenol; 4-正庚基苯酚

Database IDs

• CAS Number: 1987-50-4
• EC Number: 217-862-0
• MDL Number: MFCD00041751
• PubChem SID: 160967014; 46508554
• PubChem CID: 16143

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8505073
• LogD (pH = 7.4): 4.849979
• Log P: 4.850514
• Molar Refractivity: 60.6861 cm^3
• Polarizability: 23.781033 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.01
• LOG S: -4.23
• Solubility (Water): 1.14e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 25-28°C
• Boiling Point: 156°C/9mm
• Refractive Index: 1.5070

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2430
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%

DETAILS

DrugBank - DB03941

Drug information: experimental