3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

• ChemBase ID: 70566
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C1(=O)C(C(=O)C=C(O1)C)C(=O)C
• Canonical SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
• InChI: InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
• InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
• IUPAC Traditional name: dehydroacetic acid
• Synonyms: DEHYDROACETIC ACID; 2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid δ-lactone; Dehydroacetic acid; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione; 3-乙酰基-6-甲基-2,4-吡喃二酮; 脱氢乙酸

Database IDs

• CAS Number: 520-45-6
• EC Number: 208-293-9
• MDL Number: MFCD00066709
• Beilstein Number: 6129
• PubChem SID: 24858589; 162036281
• PubChem CID: 122903

CALCULATED PROPERTIES

• Acid pKa: 1.0918133
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4285448
• LogD (pH = 7.4): -1.4306245
• Log P: 0.43520457
• Molar Refractivity: 41.334 cm^3
• Polarizability: 15.509763 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline; powder
• Melting Point: 109.0-111.0 °C (opt. transm.); 111-113 °C(lit.)
• Boiling Point: 270 °C(lit.)
• Flash Point: 157 °C; 314.6 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: UP8050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99.0-100.3% (w/w) (T)
• Grade: Lonza quality
• Empirical Formula (Hill Notation): C8H8O4
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05201168

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 30740

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 689319

Analysis Note
transparence: >63.2%; 420 nm, 10 mm 1g/30 mL MeOH