5-methyl-2-pentylphenol

• ChemBase ID: 87276
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: Oc1cc(ccc1CCCCC)C
• Canonical SMILES: CCCCCc1ccc(cc1O)C
• InChI: InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
• InChIKey: CKGWFZQGEQJZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-pentylphenol
• IUPAC Traditional name: amylmetacresol
• Synonyms: 5-Methyl-2-(pent-1-yl)phenol

Database IDs

• CAS Number: 1300-94-3
• PubChem SID: 162074387
• PubChem CID: 14759

CALCULATED PROPERTIES

• Acid pKa: 10.390062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4747925
• LogD (pH = 7.4): 4.474356
• Log P: 4.4747977
• Molar Refractivity: 56.5253 cm^3
• Polarizability: 21.85531 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant