2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

• ChemBase ID: 145942
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: CC(C)(C(=O)c1ccc(cc1)OCCO)O
• Canonical SMILES: OCCOc1ccc(cc1)C(=O)C(O)(C)C
• InChI: InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3
• InChIKey: GJKGAPPUXSSCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
• Synonyms: 2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone; 2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one; 2-羟基-4′-(2-羟乙氧基)-2-甲基苯丙酮

Database IDs

• CAS Number: 106797-53-9
• MDL Number: MFCD00085267
• PubChem SID: 24865712; 162240142
• PubChem CID: 86266

CALCULATED PROPERTIES

• Acid pKa: 13.480383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86740214
• LogD (pH = 7.4): 0.8674018
• Log P: 0.86740214
• Molar Refractivity: 60.1257 cm^3
• Polarizability: 23.360352 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• RTECS: UC2976000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: HOCH2CH2OC6H4COC(CH3)2OH

DETAILS

Sigma Aldrich - 410896

Packaging
10 g in glass bottle
50 g in poly bottle