CAS RN: 1561-11-1
4-METHYLHEXANOIC 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.20250904 | 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1561-11-1
- Purity/Analytical Methods: >99.0%
1561-11-1 / 4-methylhexanoic acid
Basic Information
CAS
1561-11-1
Multi CAS
No
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
SMILES
CCC(C)CCC(=O)O
InChI
InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKey
DIVCBWJKVSFZKJ-UHFFFAOYSA-N
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
Consensus LogP
1.85
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
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H226 (30.5%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (31.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501
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