4-(dibutylamino)benzaldehyde

• ChemBase ID: 158754
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: CCCCN(CCCC)c1ccc(cc1)C=O
• Canonical SMILES: CCCCN(c1ccc(cc1)C=O)CCCC
• InChI: InChI=1S/C15H23NO/c1-3-5-11-16(12-6-4-2)15-9-7-14(13-17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3
• InChIKey: VNWPLOWYHIDMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dibutylamino)benzaldehyde
• IUPAC Traditional name: 4-(dibutylamino)benzaldehyde
• Synonyms: 4-(Dibutylamino)benzaldehyde

Database IDs

• CAS Number: 90134-10-4
• MDL Number: MFCD00075134
• PubChem SID: 162252890; 24860547
• PubChem CID: 605391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3818293
• LogD (pH = 7.4): 4.440784
• Log P: 4.44159
• Molar Refractivity: 74.8178 cm^3
• Polarizability: 28.11599 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-200 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3]2NC6H4CHO

DETAILS

Sigma Aldrich - 338516

Packaging
5 g in glass bottle