4-(heptyloxy)phenol

• ChemBase ID: 149390
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: CCCCCCCOc1ccc(cc1)O
• Canonical SMILES: CCCCCCCOc1ccc(cc1)O
• InChI: InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
• InChIKey: HZBABTUFXQLADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)phenol
• IUPAC Traditional name: 4-heptyloxyphenol
• Synonyms: 4-(Heptyloxy)phenol; 4-庚氧基苯酚

Database IDs

• CAS Number: 13037-86-0
• MDL Number: MFCD00002338
• PubChem SID: 162243556; 24853310
• PubChem CID: 25641

CALCULATED PROPERTIES

• Acid pKa: 9.929979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.169598
• LogD (pH = 7.4): 4.168341
• Log P: 4.1696143
• Molar Refractivity: 62.1787 cm^3
• Polarizability: 24.505442 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)

Safety Information

• RTECS: SL4860000
• 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

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)6OC6H4OH

DETAILS

Sigma Aldrich - 222070

Packaging
5, 25 g in glass bottle