4-[3-(dimethylamino)propoxy]benzaldehyde

• ChemBase ID: 101412
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O=Cc1ccc(cc1)OCCCN(C)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCCN(C)C
• InChI: InChI=1S/C12H17NO2/c1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: ZYOHTXKOHWSJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]benzaldehyde
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]benzaldehyde
• Synonyms: 4-[3-(dimethylamino)propoxy]benzaldehyde; 4-[3-(Dimethylamino)propoxy]benzaldehyde; 4-[3-(二甲氨基)丙氧基]苯甲醛

Database IDs

• CAS Number: 26934-35-0
• MDL Number: MFCD00011581
• PubChem SID: 24857666; 162089152
• PubChem CID: 546932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3171288
• LogD (pH = 7.4): 0.4226685
• Log P: 1.6066811
• Molar Refractivity: 61.9897 cm^3
• Polarizability: 23.632109 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.031 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.543(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: (CH3)2N(CH2)3OC6H4CHO

DETAILS

Sigma Aldrich - 293555

Packaging
1, 5 g in glass bottle