ethyl 4-[4-(benzyloxy)phenyl]-2,4-dioxobutanoate

• ChemBase ID: 141336
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H18O5/c1-2-23-19(22)18(21)12-17(20)15-8-10-16(11-9-15)24-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
• InChIKey: BTUJZIGPAGODTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(benzyloxy)phenyl]-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-[4-(benzyloxy)phenyl]-2,4-dioxobutanoate
• Synonyms: Ethyl 4-(4-benzyloxyphenyl)-2,4-dioxobutanoate; 4-(4-苄氧基苯基)-2,4-二氧代丁酸乙酯

Database IDs

• CAS Number: 57696-12-5
• MDL Number: MFCD09991888
• PubChem SID: 162235570
• PubChem CID: 12242177

CALCULATED PROPERTIES

• Acid pKa: 9.063418
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.01506
• LogD (pH = 7.4): 4.005859
• Log P: 4.0151787
• Molar Refractivity: 88.7444 cm^3
• Polarizability: 34.38115 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-128 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H18O5

DETAILS

Sigma Aldrich - 695793

Packaging
1, 5 g in glass bottle