methyl 4-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]butanoate

• ChemBase ID: 271937
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: c1(c(ccc(c1)/C=C/C)OCCCC(=O)OC)OC
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OCCCC(=O)OC
• InChI: InChI=1S/C15H20O4/c1-4-6-12-8-9-13(14(11-12)17-2)19-10-5-7-15(16)18-3/h4,6,8-9,11H,5,7,10H2,1-3H3
• InChIKey: JPDDQZRQKQNLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]butanoate
• IUPAC Traditional name: methyl 4-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]butanoate
• Synonyms: methyl 4-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]butanoate

Database IDs

• MDL Number: MFCD12678110
• PubChem SID: 164327847
• PubChem CID: 43517009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9307916
• LogD (pH = 7.4): 2.9307916
• Log P: 2.9307916
• Molar Refractivity: 74.6523 cm^3
• Polarizability: 28.851131 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%