CAS RN: 5452-07-3
FEMA 2899
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5452-07-3
- Purity/Analytical Methods: >99.0%
5452-07-3 / 3-phenylpropyl 3-methylbutanoate
Basic Information
CAS
5452-07-3
Multi CAS
Yes
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
InChI
InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChIKey
LBNFCOMOXOWXCD-UHFFFAOYSA-N
Physical Properties
Boiling Point
280.00 to 285.00 °C. @ 760.00 mm Hg
Density
0.962-0.971
Physical Description
Colourless liquid, strawberry-prune-plum-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
65.18
TPSA
26.3
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.8
Consensus LogP
3.28
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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