CAS RN: 140-26-1
2-Phenylethyl Isovalerate
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.20260118 | 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shandong, Shanghai | 8-10 business days | Inquiry |
- Product code: SSC-050459
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: 500g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 500g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
140-26-1 / 2-phenylethyl 3-methylbutanoate
Basic Information
CAS
140-26-1
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
SMILES
CC(C)CC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-N
Physical Properties
Boiling Point
263.00 to 264.00 °C. @ 760.00 mm Hg
Density
0.973-0.976
Physical Description
Colourless to slighty yellow liquid; fruity or rose-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
60.56
TPSA
26.3
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (25.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
