CAS RN: 13361-34-7
2-Ethylhexyl Cyanoacetate
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.20260529 | 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTC1384
- Purity/Analytical Methods: >98.0%(GC)
13361-34-7 / 2-ethylhexyl 2-cyanoacetate
Basic Information
CAS
13361-34-7
Multi CAS
No
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CCCCC(CC)COC(=O)CC#N
InChI
InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
InChIKey
ZNYBQVBNSXLZNI-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
54.5
TPSA
50.09
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
3.1
Consensus LogP
2.7
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Warning
GHS Hazard Statements
H290 (62%): May be corrosive to metals [Warning Corrosive to Metals]
H315 (23.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (23.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (22.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P234, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P390, P403+P233, P405, P406, and P501
