CAS RN: 1669-33-6
1-p-tolylhexan-1-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250330 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1669-33-6
- Purity/Analytical Methods: >99.0%
1669-33-6 / 1-(4-methylphenyl)hexan-1-one
Basic Information
CAS
1669-33-6
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
SMILES
CCCCCC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H18O/c1-3-4-5-6-13(14)12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKey
OGRXDZGVASXMGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
59.65
TPSA
17.07
LogP / Solubility
WLOGP
3.76
MLOGP
3.31
XLogP3
3.9
Consensus LogP
3.66
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
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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