CAS RN: 591-68-4
Butyl Valerate
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250430 | 5g / 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTB4322
- Purity/Analytical Methods: >98.0%(GC)
591-68-4 / butyl pentanoate
Basic Information
CAS
591-68-4
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
InChIKey
OKJADYKTJJGKDX-UHFFFAOYSA-N
Physical Properties
Melting Point
-92.8 °C
Boiling Point
185.80 °C. @ 760.00 mm Hg
Density
0.861-0.871(d20/4)
Physical Description
Liquid
liquid with an apple-raspberry odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
45.39
TPSA
26.3
LogP / Solubility
WLOGP
2.52
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
