4-(3-hydroxybutyl)phenol

• ChemBase ID: 177508
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1c(ccc(c1)CCC(C)O)O
• Canonical SMILES: CC(CCc1ccc(cc1)O)O
• InChI: InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3
• InChIKey: SFUCGABQOMYVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxybutyl)phenol
• IUPAC Traditional name: 4-(3-hydroxybutyl)phenol
• Synonyms: (+/-)-Rhododendrol; 4-Hydroxy-α-methyl-benzenepropanol; Frambinol; NSC 40514; rac-Rhododendrol; 4-(3-hydroxybutyl)phenol

Database IDs

• CAS Number: 69617-84-1
• MDL Number: MFCD01117650
• PubChem SID: 164233418
• PubChem CID: 97790

CALCULATED PROPERTIES

• Acid pKa: 10.296092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0521288
• LogD (pH = 7.4): 2.0515873
• Log P: 2.0521357
• Molar Refractivity: 48.6296 cm^3
• Polarizability: 18.83785 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%
• Classification: Genuine Natural Compounds

DETAILS

Toronto Research Chemicals - R318650

An aroma compound, useful for the treatment of hepatic diseases.

REFERENCES

• Ducki, S., et al.: Bioorg. Med. Chem. Lett., 7, 3091 (1997)
• Fischer, M., et al.: Food Biotechnol., 15, 147 (1997)
• Inouye, S., et al.: Aroma Res., 7, 354 (1997)