CAS RN: 4166-20-5
4-Acetoxy-2,5-dimethyl-3(2H)-furanone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTA2192
- Purity/Analytical Methods: >97.0%(GC)
4166-20-5 / (2,5-dimethyl-4-oxofuran-3-yl) acetate
Basic Information
CAS
4166-20-5
Multi CAS
Yes
Molecular Formula
C8H10O4
Molecular Weight
170.160000
Exact Mass
170.057909
InChI
InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
InChIKey
VPKIUOQJQJVLRW-UHFFFAOYSA-N
Physical Properties
Boiling Point
243.00 °C. @ 760.00 mm Hg
Density
1.159-1.167
Physical Description
Colourless to pale yellow liquid; Faint caramel aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.02
TPSA
52.6
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- Purity/Analytical method: >98.0%(GC)
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