CAS RN: 5396-89-4
Benzyl Acetoacetate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: SSC-161396
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: 5g, 10g, 25g, 100g, 500g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | ≥95% | 3 In Stock | Shenzhen | Inquiry |
| 100g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 500g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
5396-89-4 / benzyl 3-oxobutanoate
Basic Information
CAS
5396-89-4
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
WOFAGNLBCJWEOE-UHFFFAOYSA-N
Physical Properties
Melting Point
162.00 to 164.00 °C. @ 16.00 mm Hg
Boiling Point
156.00 to 159.00 °C. @ 10.00 mm Hg
Density
1.112-1.120
Physical Description
colourless oily liquid with a balsamic, herbaceous, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.54
TPSA
43.37
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.8
Consensus LogP
1.67
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.68
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
