CAS RN: 105-43-1
3-Methylvaleric 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.20250815 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Hebei, Chongqing | Inquiry |
- Product code: ICTM0569
- Purity/Analytical Methods: >98.0%(GC)(T)
105-43-1 / 3-methylpentanoic acid
3-Methylvaleric acid | 3-METHYLPENTANOIC ACID | Pentanoic acid, 3-methyl-
Basic Information
CAS
105-43-1
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
CCC(C)CC(=O)O
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N
Synonyms
3-Methylvaleric acid
3-METHYLPENTANOIC ACID
Pentanoic acid, 3-methyl-
3-methyl-pentanoic acid
3-methyl valeric acid
Physical Properties
Boiling Point
196.00 to 198.00 °C. @ 760.00 mm Hg
Density
0.925-0.931 (20°/20°)
Physical Description
sour, herbaceous, slightly green odour
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.71
TPSA
37.3
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.36
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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
