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: 5ml
- 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 |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
10500-11-5 / pent-1-en-3-yl acetate
1-Penten-3-yl Acetate | DTXSID50336240 | RefChem:435409
Basic Information
CAS
10500-11-5
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC(C=C)OC(=O)C
InChI
InChI=1S/C7H12O2/c1-4-7(5-2)9-6(3)8/h4,7H,1,5H2,2-3H3
InChIKey
MRLKTTBPWZXARX-UHFFFAOYSA-N
Synonyms
1-Penten-3-yl Acetate
DTXSID50336240
RefChem:435409
DTXCID50287329
677-076-2
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.04
TPSA
26.3
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.7
Consensus LogP
1.51
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.43
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
2
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
