CAS RN: 54889-48-4
n-Octanal Diethyl Acetal
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTO0427
- Purity/Analytical Methods: >97.0%(GC)
54889-48-4 / 1,1-diethoxyoctane
Basic Information
CAS
54889-48-4
Multi CAS
Yes
Molecular Formula
C12H26O2
Molecular Weight
202.330000
Exact Mass
202.193280
InChI
InChI=1S/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3
InChIKey
BRKIPAWFUDCCOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
60.42
TPSA
18.46
LogP / Solubility
WLOGP
3.75
MLOGP
3.3
XLogP3
4.2
Consensus LogP
3.75
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.29
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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