CAS RN: 58654-67-4
5-Methyl-2-octanone
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.20260423 | 5ml | In stock | Shanghai, Shandong, Hebei | Inquiry |
- Product code: ICTM0278
- Purity/Analytical Methods: >80.0%(GC)
58654-67-4 / 5-methyloctan-2-one
Basic Information
CAS
58654-67-4
Multi CAS
No
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
InChI
InChI=1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3
InChIKey
UPVLGOPSYZTLGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
43.99
TPSA
17.07
LogP / Solubility
WLOGP
2.79
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
