1-(4-hydroxyphenyl)pentan-1-one

• ChemBase ID: 69972
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(CCCC)c1ccc(cc1)O
• Canonical SMILES: CCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
• InChIKey: ZKCJJGOOPOIZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)pentan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)pentan-1-one
• Synonyms: 4′-Hydroxyvalerophenone; 4'-Hydroxyvalerophenone; 4-Pentanoylphenol; 4′-羟基苯戊酮

Database IDs

• CAS Number: 2589-71-1
• EC Number: 219-978-7
• MDL Number: MFCD00009719
• PubChem SID: 162035697; 24854734
• PubChem CID: 75766

CALCULATED PROPERTIES

• Acid pKa: 7.777383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8147295
• LogD (pH = 7.4): 2.6661043
• Log P: 2.817001
• Molar Refractivity: 52.2706 cm^3
• Polarizability: 20.189587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59.8-62.2 °C(lit.)
• Boiling Point: 182-183 °C/3 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95+%; 98%
• Linear Formula: HOC6H4CO(CH2)3CH3

DETAILS

Sigma Aldrich - 245143

Packaging
25 g in glass bottle