3-(4-tert-butylphenoxy)benzaldehyde

• ChemBase ID: 89659
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: O=Cc1cc(ccc1)Oc1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3
• InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-tert-butylphenoxy)benzaldehyde
• Synonyms: 3-(4-tert-Butylphenoxy)benzaldehyde; 3-(4-tert-Butylphenoxy)benzaldehyde; 3-(4-叔丁基苯氧基)苯甲醛

Database IDs

• CAS Number: 69770-23-6
• EC Number: 274-109-9
• MDL Number: MFCD00003359
• PubChem SID: 162076522; 24851725
• PubChem CID: 94653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7310915
• LogD (pH = 7.4): 4.7310915
• Log P: 4.7310915
• Molar Refractivity: 77.5487 cm^3
• Polarizability: 29.859402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152 °C/0.4 mmHg(lit.); 152°C/0.4mm
• Flash Point: >113 °C; >235.4 °F
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.57(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 195928

Packaging
2, 10 g in glass bottle