CAS RN: 589-75-3
Butyl n-Octanoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTO0029
- Purity/Analytical Methods: >99.0%(GC)
589-75-3 / butyl octanoate
Basic Information
CAS
589-75-3
Multi CAS
No
Molecular Formula
C12H24O2
Molecular Weight
200.320000
Exact Mass
200.177630
InChI
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
InChIKey
PSXNDMJWRZYVTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
59.24
TPSA
26.3
LogP / Solubility
WLOGP
3.69
MLOGP
3.25
XLogP3
4.4
Consensus LogP
3.78
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly 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)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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