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: 100ml
- 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 |
|---|---|---|---|---|
| 100ml | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2050-01-3 / 3-methylbutyl 2-methylpropanoate
Basic Information
CAS
2050-01-3
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CC(C)CCOC(=O)C(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
VFTGLSWXJMRZNB-UHFFFAOYSA-N
Physical Properties
Boiling Point
168.00 to 171.00 °C. @ 760.00 mm Hg
Density
0.862 - 0.869 at 15°
Physical Description
Liquid with a fruity apricot, pineapple-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
45.25
TPSA
26.3
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.8
Consensus LogP
2.33
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
