1-(5-acetyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 79498
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(c1c(cc(c(c1)C(=O)C)O)O)C
• Canonical SMILES: CC(=O)c1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3
• InChIKey: GEYCQLIOGQPPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone
• Synonyms: 1-(5-acetyl-2,4-dihydroxyphenyl)ethan-1-one; 4,6-Diacetylresorcinol; 1,1′-(4,6-Dihydroxy-1,3-phenylene)bisethanone; 4,6-二乙酰基间苯二酚; 1,1′-(4,6-二羟基-1,3-次苯基)二乙酮

Database IDs

• CAS Number: 2161-85-5
• EC Number: 218-482-8
• MDL Number: MFCD00017655
• PubChem SID: 162044261; 24864402
• PubChem CID: 75097

CALCULATED PROPERTIES

• Acid pKa: 8.209871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7805712
• LogD (pH = 7.4): 1.7189245
• Log P: 1.7814102
• Molar Refractivity: 50.8254 cm^3
• Polarizability: 19.056822 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (HO)2C6H2(COCH3)2

DETAILS

Sigma Aldrich - 391794

Packaging
5 g in glass bottle