CAS RN: 13195-66-9
Ethyl 3-oxodecanoate
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS13195-66-9
- Purity/Analytical Methods: >99.0%
13195-66-9 / ethyl 3-oxodecanoate
Basic Information
CAS
13195-66-9
Multi CAS
No
Molecular Formula
C12H22O3
Molecular Weight
214.300000
Exact Mass
214.156895
SMILES
CCCCCCCC(=O)CC(=O)OCC
InChI
InChI=1S/C12H22O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3-10H2,1-2H3
InChIKey
YZKPCVHTRBTTAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
59.63
TPSA
43.37
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
3.3
Consensus LogP
2.9
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
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)
-1.99
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
