4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one

• ChemBase ID: 150555
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CC1C(=O)C(=C(O1)C)OC
• Canonical SMILES: COC1=C(C)OC(C1=O)C
• InChI: InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
• InChIKey: SIMKGHMLPVDSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 4-methoxy-2,5-dimethyl-2H-furan-3-one
• Synonyms: 2,5-Dimethyl-4-methoxy-3(2H)-furanone; 4-Methoxy-2,5-dimethylfuran-3(2H)-one; 2,5-二甲基-4-甲氧基-3(2H)-呋喃酮

Database IDs

• CAS Number: 4077-47-8
• EC Number: 223-797-9
• MDL Number: MFCD00209504
• PubChem SID: 24901837; 162244716
• PubChem CID: 61325
• FEMA ID: 3664
• Flavis Number: 13.089

CALCULATED PROPERTIES

• Acid pKa: 10.176027
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32158095
• LogD (pH = 7.4): 0.32086384
• Log P: 0.3215901
• Molar Refractivity: 38.0439 cm^3
• Polarizability: 14.148885 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 167 °F; 75 °C
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)
• Organoleptic: caramel; grape; maple; mushroom; mossy; potato; coffee; nutty; meaty

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H10O3

DETAILS

Sigma Aldrich - W366404

Biochem/physiol Actions
Odor at 1.0% PG
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum