1-(4-ethoxy-2-hydroxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 141971
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOc1ccc(c(c1C)O)C(=O)C
• Canonical SMILES: CCOc1ccc(c(c1C)O)C(=O)C
• InChI: InChI=1S/C11H14O3/c1-4-14-10-6-5-9(8(3)12)11(13)7(10)2/h5-6,13H,4H2,1-3H3
• InChIKey: JZJNFRYRYWLJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-hydroxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-2-hydroxy-3-methylphenyl)ethanone
• Synonyms: 4′-Ethoxy-2′-hydroxy-3′-methylacetophenone; 4′-乙氧基-2′-羟基-3′-甲基苯乙酮

Database IDs

• CAS Number: 536723-94-1
• MDL Number: MFCD05865197
• PubChem SID: 24882701; 162236203
• PubChem CID: 16217700

CALCULATED PROPERTIES

• Acid pKa: 10.4899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5898817
• LogD (pH = 7.4): 2.5895357
• Log P: 2.5898862
• Molar Refractivity: 54.6947 cm^3
• Polarizability: 20.796762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.)

Safety Information

• RTECS: US6504000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OC6H2(CH3)(OH)COCH3

DETAILS

Sigma Aldrich - 634905

Packaging
1, 5 g in glass bottle