CAS RN: 4833-08-3
2,4-Pentanediol, 2-methyl-, 4-acetate
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.20250604 | 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS4833-08-3
- Purity/Analytical Methods: >99.0%
4833-08-3 / (4-hydroxy-4-methylpentan-2-yl) acetate
Basic Information
CAS
4833-08-3
Multi CAS
No
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
InChI
InChI=1S/C8H16O3/c1-6(11-7(2)9)5-8(3,4)10/h6,10H,5H2,1-4H3
InChIKey
ACIKODFUQPBGQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.14
TPSA
46.53
LogP / Solubility
WLOGP
1.1
MLOGP
0.96
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.92
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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