3-(2-hydroxyphenoxy)butan-2-one

• ChemBase ID: 40786
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O(c1c(O)cccc1)C(C(=O)C)C
• Canonical SMILES: CC(=O)C(Oc1ccccc1O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8(2)13-10-6-4-3-5-9(10)12/h3-6,8,12H,1-2H3
• InChIKey: AIWPGYYOUHWHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenoxy)butan-2-one
• IUPAC Traditional name: 3-(2-hydroxyphenoxy)butan-2-one
• Synonyms: 3-(2-Hydroxyphenoxy)-2-butanone

Database IDs

• CAS Number: 91061-42-6
• MDL Number: MFCD00664263
• PubChem SID: 162045549
• PubChem CID: 3630860

CALCULATED PROPERTIES

• Acid pKa: 9.918364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8883659
• LogD (pH = 7.4): 1.8870765
• Log P: 1.8883823
• Molar Refractivity: 48.6317 cm^3
• Polarizability: 19.053858 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%