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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
589-66-2 / 2-methylpropyl but-2-enoate
Basic Information
CAS
589-66-2
Multi CAS
Yes
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
InChI
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3
InChIKey
XDOWKOALJBOBBL-UHFFFAOYSA-N
Physical Properties
Density
0.880-0.900
Physical Description
Colourless liquid; powerful fruity aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
40.61
TPSA
26.3
LogP / Solubility
WLOGP
1.76
MLOGP
1.54
XLogP3
2.3
Consensus LogP
1.87
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.41
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)
-2.34
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
