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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
638-66-4 / octadecanal
Basic Information
CAS
638-66-4
Multi CAS
No
Molecular Formula
C18H36O
Molecular Weight
268.500000
Exact Mass
268.276616
InChI
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
InChIKey
FWWQKRXKHIRPJY-UHFFFAOYSA-N
Physical Properties
Melting Point
38.00 °C. @ 760.00 mm Hg
Boiling Point
320.00 to 322.00 °C. @ 760.00 mm Hg
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
1
Molar refractivity
85.61
TPSA
17.07
LogP / Solubility
WLOGP
6.45
MLOGP
5.68
XLogP3
8.1
Consensus LogP
6.74
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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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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