methyl 4-butylbenzoate

• ChemBase ID: 87049
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(c1ccc(cc1)CCCC)OC
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3
• InChIKey: XJRYQLPELPLPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-butylbenzoate
• IUPAC Traditional name: methyl 4-butylbenzoate
• Synonyms: methyl 4-butylbenzoate

Database IDs

• CAS Number: 20651-69-8
• MDL Number: MFCD00277209
• PubChem SID: 162074165
• PubChem CID: 88630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8238502
• LogD (pH = 7.4): 3.8238502
• Log P: 3.8238502
• Molar Refractivity: 56.9275 cm^3
• Polarizability: 22.03611 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%