Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
815-57-6 / 3-methylpentane-2,4-dione
Basic Information
CAS
815-57-6
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
InChIKey
GSOHKPVFCOWKPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.53
TPSA
34.14
LogP / Solubility
WLOGP
0.8
MLOGP
0.69
XLogP3
0.4
Consensus LogP
0.63
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-2.85
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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(E)-4-Hexen-3-one
- CAS RN: 50396-87-7
- Product Code: ICTH1735
- Purity/Analytical method: >98.0%(GC)
