2-[3-(dimethylamino)propoxy]benzaldehyde

• ChemBase ID: 31459
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(OCCCN(C)C)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCCCN(C)C
• InChI: InChI=1S/C12H17NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: DSHCOEWHRLVOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propoxy]benzaldehyde
• IUPAC Traditional name: 2-[3-(dimethylamino)propoxy]benzaldehyde
• Synonyms: 2-[3-(dimethylamino)propoxy]benzaldehyde hydrochloride; 2-[3-(dimethylamino)propoxy]benzaldehyde; 2-(3-Dimethylaminopropoxy)benzaldehyde; 2-(3-Dimethylamino-propoxy)-benzaldehyde; 2-(3-二甲基氨丙氧基)苯甲醛

Database IDs

• CAS Number: 10429-30-8
• MDL Number: MFCD00128460; MFCD07362932
• PubChem SID: 160994766
• PubChem CID: 2995968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3171287
• LogD (pH = 7.4): 0.42266864
• Log P: 1.6066811
• Molar Refractivity: 61.9897 cm^3
• Polarizability: 23.63467 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%