methyl 3,5-bis(prop-2-en-1-yloxy)benzoate

• ChemBase ID: 39842
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c1(C(=O)OC)cc(cc(c1)OCC=C)OCC=C
• Canonical SMILES: C=CCOc1cc(OCC=C)cc(c1)C(=O)OC
• InChI: InChI=1S/C14H16O4/c1-4-6-17-12-8-11(14(15)16-3)9-13(10-12)18-7-5-2/h4-5,8-10H,1-2,6-7H2,3H3
• InChIKey: XIHVVZYQCQQHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-bis(prop-2-en-1-yloxy)benzoate
• IUPAC Traditional name: methyl 3,5-bis(prop-2-en-1-yloxy)benzoate
• Synonyms: Methyl 3,5-bis(allyloxy)benzenecarboxylate

Database IDs

• CAS Number: 135710-38-2
• MDL Number: MFCD04117781
• PubChem SID: 161003149
• PubChem CID: 2763339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.12388
• LogD (pH = 7.4): 3.12388
• Log P: 3.12388
• Molar Refractivity: 69.3351 cm^3
• Polarizability: 26.666653 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 33 °C; 30-33°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%