3-(4-tert-butylphenyl)propanal

• ChemBase ID: 25256
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(c1ccc(cc1)CCC=O)(C)(C)C
• Canonical SMILES: O=CCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
• InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)propanal
• IUPAC Traditional name: bourgeonal
• Synonyms: 3-(4-tert-Butylphenyl)propanal; 4-tert-Butylbenzenepropionaldehyde; 4-(1,1-Dimethylethyl)benzenepropanal; 3-(4-tert-Butylphenyl)propanal; Bourgeonal

Database IDs

• CAS Number: 18127-01-0
• EC Number: 242-016-2
• MDL Number: MFCD00169819
• PubChem SID: 160988563
• PubChem CID: 64832
• Chemspider ID: 58364
• Wikipedia Title: Bourgeonal

CALCULATED PROPERTIES

• Acid pKa: 15.290589
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4420028
• LogD (pH = 7.4): 3.4420028
• Log P: 3.4420028
• Molar Refractivity: 59.7071 cm^3
• Polarizability: 23.242271 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Colourless Oil; Pale yellow liquid
• Boiling Point: 265.1°C
• Density: 0.938 g/mL

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - B676650

A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemical communication between sperm and egg and may be used

REFERENCES

• Spehr, M., et al.: Science, 299, 2054 (2003)