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CAS 2396-78-3 Methyl hex-3-enoate molecular structure lightbox
CAS RN: 2396-78-3

Methyl hex-3-enoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2396-78-3
  • Purity/Analytical Methods: >99.0%
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2396-78-3 / methyl hex-3-enoate

Standard CAS: 2396-78-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2396-78-3
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC=CCC(=O)OC
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3
InChIKey
XEAIHUDTEINXFG-UHFFFAOYSA-N

Physical Properties

Density
0.912-0.922 (20°)
Physical Description
colourless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.06
TPSA
26.3

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.43

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
1.5

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