1-(2,4-dihydroxyphenyl)hexan-1-one

• ChemBase ID: 139087
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCCCCC(=O)c1ccc(cc1O)O
• Canonical SMILES: CCCCCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3
• InChIKey: SKUFHZAEFGZSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)hexan-1-one
• IUPAC Traditional name: 2,4-dihydroxy pentyl ketone
• Synonyms: 2′,4′-Dihydroxyhexanophenone; 4-Hexanoylresorcinol; 己酰雷锁辛; 2',4'-二羟基苯己酮

Database IDs

• CAS Number: 3144-54-5
• EC Number: 221-555-7
• MDL Number: MFCD00002281
• PubChem SID: 162233337; 24852570
• PubChem CID: 76596

CALCULATED PROPERTIES

• Acid pKa: 7.889471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6062489
• LogD (pH = 7.4): 3.4870474
• Log P: 3.6080046
• Molar Refractivity: 58.8525 cm^3
• Polarizability: 22.638845 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.)
• Boiling Point: 217 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%
• Linear Formula: CH3(CH2)4COC6H3(OH)2