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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
5910-87-2 / nona-2,4-dienal
Basic Information
CAS
5910-87-2
Multi CAS
Yes
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3
InChIKey
ZHHYXNZJDGDGPJ-UHFFFAOYSA-N
Physical Properties
Density
0.850-0.870
Physical Description
Slightly yellow liquid; strong, fatty, floral
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
43.87
TPSA
17.07
LogP / Solubility
WLOGP
2.49
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-1.8
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
Customers Also Viewed
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trans-2-Octenal
- CAS RN: 2548-87-0
- Product Code: ICTO0176
- Purity/Analytical method: >96.0%(GC)
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