2-{[2-(acetyloxy)ethyl](4-formylphenyl)amino}ethyl acetate

• ChemBase ID: 149177
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)N(CCOC(=O)C)CCOC(=O)C
• InChI: InChI=1S/C15H19NO5/c1-12(18)20-9-7-16(8-10-21-13(2)19)15-5-3-14(11-17)4-6-15/h3-6,11H,7-10H2,1-2H3
• InChIKey: HYLXLGFSGXFLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(acetyloxy)ethyl](4-formylphenyl)amino}ethyl acetate
• IUPAC Traditional name: 2-{[2-(acetyloxy)ethyl](4-formylphenyl)amino}ethyl acetate
• Synonyms: 4-[Bis[2-(acetyloxy)ethyl]amino]benzaldehyde; 4-[双[2-(乙酰氧基)乙基]氨基]苯甲醛

Database IDs

• CAS Number: 41313-77-3
• MDL Number: MFCD00026209
• PubChem SID: 162243345; 24871997
• PubChem CID: 328729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2958361
• LogD (pH = 7.4): 1.2958388
• Log P: 1.2958388
• Molar Refractivity: 77.9582 cm^3
• Polarizability: 29.67431 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)
• Boiling Point: 193-195 °C/0.08 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: (CH3CO2CH2CH2)2NC6H4CHO

DETAILS

Sigma Aldrich - 484881

Packaging
10 g in glass bottle