4-methoxyphenyl butanoate

• ChemBase ID: 109345
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCCC(=O)Oc1ccc(OC)cc1
• Canonical SMILES: CCCC(=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C11H14O3/c1-3-4-11(12)14-10-7-5-9(13-2)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: NMHGWSBHBWGJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl butanoate
• IUPAC Traditional name: 4-methoxyphenyl butanoate
• Synonyms: 4-METHOXYBENZYL BUTYRATE; ANISYL BUTYRATE

Database IDs

• CAS Number: 6963-56-0
• EC Number: 230-163-5
• PubChem SID: 162096251
• PubChem CID: 26766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.56794
• LogD (pH = 7.4): 2.56794
• Log P: 2.56794
• Molar Refractivity: 52.8815 cm^3
• Polarizability: 20.955027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210719

MP Biomedicals Rare Chemical collection