CAS RN: 29901-85-7
3-Heptenoic Acid
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
- Product code: SSC-133211
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
29901-85-7 / hept-3-enoic acid
Basic Information
CAS
29901-85-7
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)
InChIKey
BCYXFRMDZWKZSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.3
TPSA
37.3
LogP / Solubility
WLOGP
1.82
MLOGP
1.59
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
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)
-2.21
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
