1-(2,4-dihydroxy-3-propylphenyl)ethan-1-one

• ChemBase ID: 79547
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(c1c(c(c(cc1)O)CCC)O)C
• Canonical SMILES: CCCc1c(O)ccc(c1O)C(=O)C
• InChI: InChI=1S/C11H14O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: QGGRBWUQXAFYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-propylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-propylphenyl)ethanone
• Synonyms: 1-(2,4-Dihydroxy-3-propylphenyl)ethan-1-one; 2',4'-Dihydroxy-3'-propylacetophenone; 2′,4′-Dihydroxy-3′-propylacetophenone; 1-(2,4-Dihydroxy-3-propylphenyl)ethanone; 2,4-二羟基-3-丙基苯乙酮

Database IDs

• CAS Number: 40786-69-4
• MDL Number: MFCD00068616
• PubChem SID: 162044310; 24866728
• PubChem CID: 2775198

CALCULATED PROPERTIES

• Acid pKa: 8.232115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9755225
• LogD (pH = 7.4): 2.9169934
• Log P: 2.9763215
• Molar Refractivity: 54.6658 cm^3
• Polarizability: 20.725307 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C(lit.)

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%; 99%
• Linear Formula: CH3CH2CH2C6H2(OH)2COCH3

DETAILS

Sigma Aldrich - 426903

Packaging
25 g in poly bottle
5 g in glass bottle