2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

• ChemBase ID: 145538
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: CC1C(=O)C(=C(O1)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=C(C)OC(C1=O)C
• InChI: InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
• InChIKey: VPKIUOQJQJVLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
• IUPAC Traditional name: 2,5-dimethyl-4-oxo-5H-furan-3-yl acetate
• Synonyms: Strawberry acetate; 4-Acetoxy-2,5-dimethyl-3(2H)furanone; Furaneol acetate; 4-Acetoxy-2,5-dimethyl-3(2H)-furanone; 2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate; 4-乙酰氧基-2,5-二甲基-3(2H)呋喃酮; 4-乙酰氧基-2,5-二甲基 -3-呋喃酮

Database IDs

• CAS Number: 4166-20-5
• MDL Number: MFCD00799462
• PubChem SID: 162239743; 24901884
• PubChem CID: 61334
• FEMA ID: 3797
• Flavis Number: 13.099

CALCULATED PROPERTIES

• Acid pKa: 9.178427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.119498
• LogD (pH = 7.4): 0.11242017
• Log P: 0.11958899
• Molar Refractivity: 42.4442 cm^3
• Polarizability: 16.112072 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243 °C(lit.); 96-98°C/1mm
• Density: 1.167 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥85%; 95+%; 98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C8H10O4