CAS RN: 2550-21-2
3-Methyl-2-hexanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250105 | 1ml / 10ml | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTM0234
- Purity/Analytical Methods: >98.0%(GC)
2550-21-2 / 3-methylhexan-2-one
Basic Information
CAS
2550-21-2
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
SMILES
CCCC(C)C(=O)C
InChI
InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3
InChIKey
GYWYASONLSQZBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
34.75
TPSA
17.07
LogP / Solubility
WLOGP
2.01
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
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)
-1.99
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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