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CAS 53399-81-8 Ethyl 2-Methyl-4-pentenoate molecular structure lightbox
CAS RN: 53399-81-8

Ethyl 2-Methyl-4-pentenoate

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260601 100g Out of stock Inquiry
Batchno.20250822 25g In stock Shanghai Inquiry
Batchno.20250130 500g Out of stock Inquiry
Batchno.20250624 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250623 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260215 5g In stock Shanghai, Shandong Inquiry
  • Product code: ICTE0717
  • Purity/Analytical Methods: >98.0%(GC)
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53399-81-8 / ethyl 2-methylpent-4-enoate

Standard CAS: 53399-81-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
53399-81-8
Multi CAS
Yes
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
InChI
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
InChIKey
BDBGKYIBDXAVMX-UHFFFAOYSA-N

Physical Properties

Boiling Point
153.00 to 155.00 °C. @ 760.00 mm Hg
Density
0.891

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.61
TPSA
26.3

LogP / Solubility

WLOGP
1.76
MLOGP
1.54
XLogP3
2.1
Consensus LogP
1.8
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.53
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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