CAS RN: 32579-81-0
methyl 3-ethylhexanoate
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.20260514 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS32579-81-0
- Purity/Analytical Methods: >99.0%
32579-81-0 / methyl 3-ethylhexanoate
Basic Information
CAS
32579-81-0
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-4-6-8(5-2)7-9(10)11-3/h8H,4-7H2,1-3H3
InChIKey
XWOBLXFYSMSMRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
45.32
TPSA
26.3
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-2
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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