(3S)-3-[3-(propan-2-yl)phenyl]butanal

• ChemBase ID: 169012
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: c1(cccc(c1)[C@H](CC=O)C)C(C)C
• Canonical SMILES: O=CC[C@@H](c1cccc(c1)C(C)C)C
• InChI: InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3/t11-/m0/s1
• InChIKey: OHRBQTOZYGEWCJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[3-(propan-2-yl)phenyl]butanal
• IUPAC Traditional name: (3S)-3-(3-isopropylphenyl)butanal
• Synonyms: (βS)-β-Methyl-3-(1-methylethyl)benzenepropanal; (S)-FlorhydralR

Database IDs

• CAS Number: 457928-84-6
• PubChem SID: 162263144
• PubChem CID: 11298440

CALCULATED PROPERTIES

• Acid pKa: 15.780437
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4289749
• LogD (pH = 7.4): 3.4289749
• Log P: 3.4289749
• Molar Refractivity: 59.7806 cm^3
• Polarizability: 23.242704 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F405830

A chiral fragrance. In comparison with the racemate, the (+)-enantiomer has a more green, less watery, and more powerful fragrance.

REFERENCES

• Safford, R., et al.: Br. J. Dermatol., 123, 595 (1990)
• Muller-Decker, K., et al.: Toxicol. Appl. Pharmacol., 153, 59 (1990)
• Peana, A., et al.: Life Sci., 78, 719 (1990)