CAS RN: 3404-61-3
3-Methyl-1-hexene
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.20251018 | 1ml | In stock | Shanghai, Shandong | Inquiry |
- Product code: ICTM0301
- Purity/Analytical Methods: >99.0%(GC)
3404-61-3 / 3-methylhex-1-ene
Basic Information
CAS
3404-61-3
Multi CAS
No
Molecular Formula
C7H14
Molecular Weight
98.190000
Exact Mass
98.109550
InChI
InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3
InChIKey
RITONZMLZWYPHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.71
Rotatable bonds
3
Molar refractivity
34.27
TPSA
0.0000
LogP / Solubility
WLOGP
2.61
MLOGP
2.28
XLogP3
3.3
Consensus LogP
2.73
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-1.47
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
2
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