3-(benzoyloxy)-2-(methoxymethoxy)propyl benzoate

• ChemBase ID: 172997
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: C(C(COC(=O)c1ccccc1)OCOC)OC(=O)c1ccccc1
• Canonical SMILES: COCOC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C19H20O6/c1-22-14-25-17(12-23-18(20)15-8-4-2-5-9-15)13-24-19(21)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3
• InChIKey: HDARWWNWEOVXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-2-(methoxymethoxy)propyl benzoate
• IUPAC Traditional name: 3-(benzoyloxy)-2-(methoxymethoxy)propyl benzoate
• Synonyms: 2-(Methoxymethoxy)-1,3-propanediol Dibenzoate; 2-(Methoxymethoxy)-1,3-propanediyl Dibenzoate

Database IDs

• CAS Number: 110874-21-0
• PubChem SID: 164228907
• PubChem CID: 11078442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8578377
• LogD (pH = 7.4): 3.8578377
• Log P: 3.8578377
• Molar Refractivity: 90.7643 cm^3
• Polarizability: 35.694633 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Oil