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CAS 68227-51-0 2-Methyl-5-oxo-1-cyclopentenyl Butyrate molecular structure lightbox
CAS RN: 68227-51-0

2-Methyl-5-oxo-1-cyclopentenyl Butyrate

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260613 10g Out of stock Inquiry
Batchno.20260202 1g In stock Inquiry
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  • Product code: ICTM2486
  • Purity/Analytical Methods: >98.0%(GC)
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68227-51-0 / (2-methyl-5-oxocyclopenten-1-yl) butanoate

Standard CAS: 68227-51-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68227-51-0
Multi CAS
Yes
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3
InChIKey
SUJWBOKDKMEAOQ-UHFFFAOYSA-N

Physical Properties

Density
1.063-1.069 (20°)
Physical Description
Colourless clear liquid; Fruity nutty aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.94
TPSA
43.37

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.2
Consensus LogP
1.63
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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