(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal

• ChemBase ID: 139034
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: CN(C)c1ccc(cc1)/C=C/C=C/C=O
• Canonical SMILES: O=C/C=C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H15NO/c1-14(2)13-9-7-12(8-10-13)6-4-3-5-11-15/h3-11H,1-2H3/b5-3+,6-4+
• InChIKey: JYHAOJGBXVCDOC-GGWOSOGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
• IUPAC Traditional name: (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
• Synonyms: trans,trans-5-[4-(Dimethylamino)phenyl]-2,4-pentadienal; 反,反-5-[4-(二甲氨基)苯基]-2,4-戊二烯醛

Database IDs

• CAS Number: 20432-36-4
• MDL Number: MFCD00011579
• PubChem SID: 162233285
• PubChem CID: 6004359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.530637
• LogD (pH = 7.4): 2.6115932
• Log P: 2.6127295
• Molar Refractivity: 66.8817 cm^3
• Polarizability: 24.049421 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)2NC6H4CH=CHCH=CHCHO