CAS RN: 4643-27-0
2-Octen-4-one
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-153855
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: 5ml
- 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 |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
4643-27-0 / oct-2-en-4-one
Basic Information
CAS
4643-27-0
Multi CAS
Yes
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
InChI
InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3
InChIKey
FMDLEUPBHMCPQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
39.35
TPSA
17.07
LogP / Solubility
WLOGP
2.32
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-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
