CAS RN: 582-62-7
Isovalerophenone
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-166448
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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
582-62-7 / 3-methyl-1-phenylbutan-1-one
Basic Information
CAS
582-62-7
Multi CAS
Yes
Molecular Formula
C11H14O
Molecular Weight
162.230000
Exact Mass
162.104465
InChI
InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
HEOVGVNITGAUKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.23
TPSA
17.07
LogP / Solubility
WLOGP
2.92
MLOGP
2.56
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.49
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)
-1.64
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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