CAS RN: 2548-87-0
trans-2-Octenal
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250225 | 5ml / 25ml / 100ml | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: ICTO0176
- Purity/Analytical Methods: >96.0%(GC)
2548-87-0 / oct-2-enal
Basic Information
CAS
2548-87-0
Multi CAS
No
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
SMILES
CCCCCC=CC=O
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChIKey
LVBXEMGDVWVTGY-UHFFFAOYSA-N
Physical Properties
Boiling Point
84.00 to 86.00 °C. @ 19.00 mm Hg
Density
0.835-0.845
Physical Description
Colourless to slightly yellow liquid; Fatty, green aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
39.35
TPSA
17.07
LogP / Solubility
WLOGP
2.32
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-1.84
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
