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 | Beijing | Inquiry |
645-67-0 / propyl 4-oxopentanoate
Basic Information
CAS
645-67-0
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
InChI
InChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3
InChIKey
QOSMNYMQXIVWKY-UHFFFAOYSA-N
Physical Properties
Boiling Point
220.00 to 221.00 °C. @ 760.00 mm Hg
Density
0.989-0.995 (20°)
Physical Description
Clear colourless liquid; Sweet very slight carmellic aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
41.17
TPSA
43.37
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
0.6
Consensus LogP
1.02
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.37
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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