CAS RN: 2445-78-5
2-Methylbutyl DL-2-Methylbutyrate
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: SSC-118935
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25ml
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25ml | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2445-78-5 / 2-methylbutyl 2-methylbutanoate
Basic Information
CAS
2445-78-5
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCC(C)COC(=O)C(C)CC
InChI
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKey
PVYFCGRBIREQLL-UHFFFAOYSA-N
Physical Properties
Boiling Point
70.00 to 72.00 °C. @ 11.00 mm Hg
Density
0.854-0.864
Physical Description
colourless to pale yellow lquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
49.87
TPSA
26.3
LogP / Solubility
WLOGP
2.62
MLOGP
2.3
XLogP3
3.2
Consensus LogP
2.71
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.56
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
