CAS RN: 50639-00-4
2-ethylhex-2-enol
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.20260213 | 100mg / 250mg / 1g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS50639-00-4
- Purity/Analytical Methods: >99.0%
50639-00-4 / 2-ethylhex-2-en-1-ol
Basic Information
CAS
50639-00-4
Multi CAS
Yes
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
InChI
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3/b8-6+
InChIKey
JSRFYJBJQPGAAA-SOFGYWHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.37
TPSA
20.23
LogP / Solubility
WLOGP
2.12
MLOGP
1.85
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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
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
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