7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 59813
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)C
• Canonical SMILES: Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3
• InChIKey: GNBLUSRSAGXTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4,8-trimethylchromen-2-one
• Synonyms: 7-Hydroxy-3,4,8-trimethylcoumarin; 7-Hydroxy-3,4,8-trimethyl-2H-chromen-2-one; 7-羟基-3,4,8-三甲基香豆素

Database IDs

• CAS Number: 91963-11-0
• MDL Number: MFCD00011569
• PubChem SID: 162064576; 24857662
• PubChem CID: 5397195

CALCULATED PROPERTIES

• Acid pKa: 8.226169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6873505
• LogD (pH = 7.4): 2.6281374
• Log P: 2.688161
• Molar Refractivity: 57.2098 cm^3
• Polarizability: 21.75105 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-280 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C12H12O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 293512

Packaging
5 g in glass bottle