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: 10ml
- 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 |
|---|---|---|---|---|
| 10ml | ≥95% | 0 Out of Stock | Beijing | Inquiry |
16939-73-4 / [(E)-hept-2-enyl] acetate
Basic Information
CAS
16939-73-4
Multi CAS
No
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
SMILES
CCCC/C=C/COC(=O)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKey
AWCPMVVOGVEPRC-VOTSOKGWSA-N
Physical Properties
Boiling Point
192.00 to 193.00 °C. @ 760.00 mm Hg
Density
0.889-0.895
Physical Description
Colourless liquid; Fresh leaf aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
45.3
TPSA
26.3
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.04
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
