ethyl 4-(propanoyloxy)benzoate

• ChemBase ID: 295694
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCC(=O)Oc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OC(=O)CC
• InChI: InChI=1S/C12H14O4/c1-3-11(13)16-10-7-5-9(6-8-10)12(14)15-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: DSCWRAMNTSSYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(propanoyloxy)benzoate
• IUPAC Traditional name: ethyl 4-(propanoyloxy)benzoate
• Synonyms: Diethyl benzene-1,4-dicarboxylate; Terephthalic acid diethyl ester; Diethyl terephthalate; 对苯二甲酸二乙酯

Database IDs

• CAS Number: 636-09-9
• EC Number: 211-249-1
• MDL Number: MFCD00039891
• PubChem SID: 180681225
• PubChem CID: 42552826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6413276
• LogD (pH = 7.4): 2.6413276
• Log P: 2.6413276
• Molar Refractivity: 58.5912 cm^3
• Polarizability: 22.87732 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C
• Density: 1.100

Safety Information

• RTECS: WZ1223400
• TSCA Listed: 是

Product Information

• Purity: 95%