CAS RN: 6728-31-0
cis-4-Heptenal
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: SSC-176963
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
6728-31-0 / hept-4-enal
Basic Information
CAS
6728-31-0
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3
InChIKey
VVGOCOMZRGWHPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
34.73
TPSA
17.07
LogP / Solubility
WLOGP
1.93
MLOGP
1.69
XLogP3
1.4
Consensus LogP
1.67
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.47
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)
-2.03
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
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