CAS RN: 1671-77-8
4′-Methylvalerophenone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260405 | 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-072892
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1671-77-8 / 1-(4-methylphenyl)pentan-1-one
Basic Information
CAS
1671-77-8
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
SMILES
CCCCC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
InChIKey
BCVCZJADTSTKNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
55.03
TPSA
17.07
LogP / Solubility
WLOGP
3.37
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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