6-methyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36440
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(=O)c2c(occ1C=O)ccc(c2)C
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C11H8O3/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-6H,1H3
• InChIKey: GBWMIOYSMWCYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Methyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 3-Formyl-6-methylchromone; 3-Formyl-6-methylchromone; 6-Methyl-4-oxo-4H-chromene-3-carbaldehyde; 6-甲基-4-氧-4H-1-苯并吡喃-3-甲醛; 3-甲酰基-6-甲基色酮

Database IDs

• CAS Number: 42059-81-4
• MDL Number: MFCD00138943
• PubChem SID: 24863971; 160999747
• PubChem CID: 688709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6115288
• LogD (pH = 7.4): 1.6115288
• Log P: 1.6115288
• Molar Refractivity: 51.4782 cm^3
• Polarizability: 19.294914 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173 °C(lit.); 172-173°C; 174 - 176 °C
• Partition Coefficient: 1.069

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H8O3

DETAILS

Sigma Aldrich - 383473

Packaging
5 g in glass bottle