CAS RN: 600-14-6
2,3-Pentanedione
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 5ml / 25ml / 100ml / 500ml | Confirm by inquiry | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: ICTP0051
- Purity/Analytical Methods: >97.0%(GC)
600-14-6 / pentane-2,3-dione
Basic Information
CAS
600-14-6
Multi CAS
Yes
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
InChI
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
InChIKey
TZMFJUDUGYTVRY-UHFFFAOYSA-N
Physical Properties
Melting Point
-52 °C
-61.6 °F
Boiling Point
109.9 °C
230-234 °F
Density
0.979-0.985
Physical Description
Liquid
Colorless to dark yellow liquid with a pleasant buttery odor; [Reference #1] Yellow liquid;
yellow to green liquid with a penetrating, buttery odour on dilution
Yellow to green-yellow liquid with a buttery odor.
Appearance
Yellow liquid
Yellow to yellow-green liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
25.98
TPSA
34.14
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
0.1
Consensus LogP
0.38
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
