CAS RN: 5933-87-9
Amyl Decanoate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD0018
- Purity/Analytical Methods: >93.0%(GC)
5933-87-9 / pentyl decanoate
Basic Information
CAS
5933-87-9
Multi CAS
No
Molecular Formula
C15H30O2
Molecular Weight
242.400000
Exact Mass
242.224580
InChI
InChI=1S/C15H30O2/c1-3-5-7-8-9-10-11-13-15(16)17-14-12-6-4-2/h3-14H2,1-2H3
InChIKey
BGYFCELTJPRWBA-UHFFFAOYSA-N
Physical Properties
Boiling Point
167.00 °C. @ 20.00 mm Hg
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.93
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
73.09
TPSA
26.3
LogP / Solubility
WLOGP
4.86
MLOGP
4.28
XLogP3
6
Consensus LogP
5.05
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble
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)
-0.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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