6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 59027
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(ccc2c(c1)C(=O)CCO2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C10H10O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3
• InChIKey: RJHXEPLSJAVTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Methyl-4-chromanone; 6-Methyl-2,3-dihydro-4H-chromen-4-one; 6-甲氧基-4-二氢色原酮

Database IDs

• CAS Number: 39513-75-2
• MDL Number: MFCD00024071
• PubChem SID: 162063790; 24849628
• PubChem CID: 584354

CALCULATED PROPERTIES

• Acid pKa: 14.433654
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8249853
• LogD (pH = 7.4): 1.8249851
• Log P: 1.8249853
• Molar Refractivity: 46.1055 cm^3
• Polarizability: 17.61451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.)
• Boiling Point: 141-143 °C/13.5 mmHg(lit.)
• Density: 1.071 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: 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: 97%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 156728

Packaging
5 g in glass bottle