3-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

• ChemBase ID: 282872
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(c1cc(OCC=C(C)C)ccc1)O
• Canonical SMILES: CC(=CCOc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C12H14O3/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: MPDXZEAUIIFQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
• Synonyms: 3-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD11127704
• PubChem SID: 180668403
• PubChem CID: 25056774

CALCULATED PROPERTIES

• Acid pKa: 3.8374503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1683698
• LogD (pH = 7.4): -0.41037914
• Log P: 2.8344035
• Molar Refractivity: 58.8956 cm^3
• Polarizability: 22.292929 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.726

Product Information

• Purity: 95%