CAS RN: 497-03-0
trans-2-Methyl-2-butenal
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.20260505 | 5mL / 25ml / 100ml | Confirm by inquiry | Shanghai, Guangdong, Chongqing | Inquiry |
- Product code: ICTT1003
- Purity/Analytical Methods: >95.0%(GC)
497-03-0 / 2-methylbut-2-enal
Basic Information
CAS
497-03-0
Multi CAS
Yes
Molecular Formula
C5H8O
Molecular Weight
84.120000
Exact Mass
84.057515
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
InChIKey
ACWQBUSCFPJUPN-UHFFFAOYSA-N
Physical Properties
Density
0.868-0.873 (20°)
Physical Description
Colourless liquid; penetrating, powerful green ethereal aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.49
TPSA
17.07
LogP / Solubility
WLOGP
1.15
MLOGP
1
XLogP3
0.9
Consensus LogP
1.02
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.42
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
