4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole

• ChemBase ID: 125903
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: COc1cc(CC=C)c(OC)c2OCOc12
• Canonical SMILES: C=CCc1cc(OC)c2c(c1OC)OCO2
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
• InChIKey: QQRSPHJOOXUALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: apiol
• Synonyms: Apiol

Database IDs

• CAS Number: 523-80-8
• PubChem SID: 162220247
• PubChem CID: 10659
• Chemspider ID: 21106259
• KEGG ID: C10429
• Unique Ingredient Identifier: QQ67504PXO
• Wikipedia Title: Apiol

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3797076
• LogD (pH = 7.4): 2.3797076
• Log P: 2.3797076
• Molar Refractivity: 59.0386 cm^3
• Polarizability: 23.124617 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 °C
• Boiling Point: 294 °C
• Density: 1.151 g/mL