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CAS 3728-56-1 1-Ethyl-4-methylcyclohexane (cis- and trans- mixture) molecular structure lightbox
CAS RN: 3728-56-1

1-Ethyl-4-methylcyclohexane (cis- and trans- mixture)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260227 1ml In stock Shanghai Inquiry
  • Product code: ICTE0424
  • Purity/Analytical Methods: >98.0%(GC)
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3728-56-1 / 1-ethyl-4-methylcyclohexane

Standard CAS: 3728-56-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3728-56-1
Multi CAS
No
Molecular Formula
C9H18
Molecular Weight
126.240000
Exact Mass
126.140851
InChI
InChI=1S/C9H18/c1-3-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3
InChIKey
CYISMTMRBPPERU-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
Molar refractivity
41.41
TPSA
0.0000

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
4.3
Consensus LogP
3.45
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-1.2

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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