{[1,4-bis(propanoyloxy)butan-2-yl]oxy}methyl propanoate

• ChemBase ID: 53043
• Molecular Formular: C14H24O7
• Molecular Mass: 304.33616
• Monoisotopic Mass: 304.15220311
• SMILES: CCC(=O)OCC(OCOC(=O)CC)CCOC(=O)CC
• Canonical SMILES: CCC(=O)OCC(OCOC(=O)CC)CCOC(=O)CC
• InChI: InChI=1S/C14H24O7/c1-4-12(15)18-8-7-11(9-19-13(16)5-2)20-10-21-14(17)6-3/h11H,4-10H2,1-3H3
• InChIKey: LTDCHYWWHJBKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1,4-bis(propanoyloxy)butan-2-yl]oxy}methyl propanoate
• IUPAC Traditional name: {[1,4-bis(propanoyloxy)butan-2-yl]oxy}methyl propanoate
• Synonyms: 2-(Propionyloxymethoxy)butane-1,4-diyl dipropionate

Database IDs

• CAS Number: 104478-28-6
• MDL Number: MFCD17011851
• PubChem SID: 162057806
• PubChem CID: 49757984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.709055
• LogD (pH = 7.4): 1.709055
• Log P: 1.709055
• Molar Refractivity: 72.5697 cm^3
• Polarizability: 29.642904 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%