4-(propanoyloxy)phenyl propanoate

• ChemBase ID: 293991
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCC(=O)Oc1ccc(OC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)OC(=O)CC
• InChI: InChI=1S/C12H14O4/c1-3-11(13)15-9-5-7-10(8-6-9)16-12(14)4-2/h5-8H,3-4H2,1-2H3
• InChIKey: HGXJNYNUTHMEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propanoyloxy)phenyl propanoate
• IUPAC Traditional name: 4-(propanoyloxy)phenyl propanoate
• Synonyms: 1,4-Phenylene dipropionate; Hydroquinone dipropionate; 1,4-Dipropionyloxybenzene; 1,4-二丙酸基苯

Database IDs

• CAS Number: 7402-28-0
• MDL Number: MFCD00082703
• PubChem SID: 180679522
• PubChem CID: 244294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5888395
• LogD (pH = 7.4): 2.5888395
• Log P: 2.5888395
• Molar Refractivity: 57.5766 cm^3
• Polarizability: 22.88406 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%