CAS RN: 3302-10-1
3,5,5-Trimethylhexanoic Acid
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.20250707 | 25ml / 100ml / 500ml / 2.5L / 10L / 25L | Confirm by inquiry | Shanghai, Shandong, Chongqing, Guangdong, Hebei | Inquiry |
- Product code: ICTT0630
- Purity/Analytical Methods: >98.0%(T)
3302-10-1 / 7-methyloctanoic acid
Basic Information
CAS
3302-10-1
Multi CAS
Yes
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
XZOYHFBNQHPJRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.35
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-1.78
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
