1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 77078
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Oc1c(cc(cc1C)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3
• InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3,5-dimethylphenyl)ethanone
• Synonyms: 4′-Hydroxy-3′,5′-dimethylacetophenone; 1-(3,5-Dimethyl-4-hydroxyphenyl)ethan-1-one; 3',5'-Dimethyl-4'-hydroxyacetophenone; 3,5-二甲基-4-羟基苯乙酮

Database IDs

• CAS Number: 5325-04-2
• MDL Number: MFCD00195574
• PubChem SID: 24878894; 162041952
• PubChem CID: 36581

CALCULATED PROPERTIES

• Acid pKa: 8.516938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2537558
• LogD (pH = 7.4): 2.2223942
• Log P: 2.254171
• Molar Refractivity: 48.5241 cm^3
• Polarizability: 18.194084 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.); 151-155°C°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C6H2(OH)COCH3

DETAILS

Sigma Aldrich - 546402

Packaging
5, 25 g in glass bottle