4-butylbenzaldehyde

• ChemBase ID: 146614
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CCCCc1ccc(cc1)C=O
• Canonical SMILES: CCCCc1ccc(cc1)C=O
• InChI: InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
• InChIKey: ARIREUPIXAKDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzaldehyde
• IUPAC Traditional name: 4-butylbenzaldehyde
• Synonyms: 4-Butylbenzaldehyde; 4-n-Butylbenzaldehyde; 4-丁基苯甲醛; 4-正丁基苯甲醛

Database IDs

• CAS Number: 1200-14-2
• EC Number: 214-851-2
• MDL Number: MFCD00040751
• Beilstein Number: 2208267
• PubChem SID: 162240808; 24873996
• PubChem CID: 70988

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5328755
• LogD (pH = 7.4): 3.5328755
• Log P: 3.5328755
• Molar Refractivity: 51.4862 cm^3
• Polarizability: 19.531366 Å^3

PROPERTIES

Physical Property

• Melting Point: -43°C
• Boiling Point: 250-263 °C(lit.); 96-98°C/5mm
• Density: 0.968 g/mL at 25 °C(lit.); 0.970
• Refractive Index: 1.5260; n20/D 1.522(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 90%; 97%
• Linear Formula: CH3(CH2)3C6H4CHO

DETAILS

Sigma Aldrich - 518042

Packaging
5 g in glass bottle