CAS RN: 4536-23-6
2-Methylhexanoic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Chongqing, Hebei | Inquiry |
- Product code: ICTM0947
- Purity/Analytical Methods: >98.0%(GC)(T)
4536-23-6 / 2-methylhexanoic acid
Basic Information
CAS
4536-23-6
Multi CAS
Yes
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
InChI
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N
Physical Properties
Density
0.914-0.918 (20°/20°)
Physical Description
colourless, oily liquid with a fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.32
TPSA
37.3
LogP / Solubility
WLOGP
1.9
MLOGP
1.66
XLogP3
2.3
Consensus LogP
1.95
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.56
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
