CAS RN: 117121-81-0
ETHYL-D5 ACETATE-D3
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.20260412 | 10mg / 50mg / 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS117121-81-0
- Purity/Analytical Methods: >99.0%
117121-81-0 / 1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate
ETHYL ACETATE | Ethyl ethanoate | Acetic acid ethyl ester
Basic Information
CAS
117121-81-0
Multi CAS
Yes
Molecular Formula
C4H8O2
Molecular Weight
96.150000
Exact Mass
96.102643
SMILES
[2H]C([2H])([2H])C(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i1D3,2D3,3D2
InChIKey
XEKOWRVHYACXOJ-AUOAYUKBSA-N
Synonyms
ETHYL ACETATE
Ethyl ethanoate
Acetic acid ethyl ester
Vinegar naphtha
Acetoxyethane
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
22.31
TPSA
26.3
LogP / Solubility
WLOGP
0.57
MLOGP
0.49
XLogP3
0.7
Consensus LogP
0.59
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very 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)
-2.85
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)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501
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