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CAS 4050-45-7 trans-2-Hexene molecular structure lightbox
CAS RN: 4050-45-7

trans-2-Hexene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250506 1ml / 5ml / 25ml Confirm by inquiry Hebei 1 business days Inquiry
  • Product code: ICTH0380
  • Purity/Analytical Methods: >99.0%(GC)
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4050-45-7 / hex-2-ene

Standard CAS: 4050-45-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4050-45-7
Multi CAS
Yes
Molecular Formula
C6H12
Molecular Weight
84.160000
Exact Mass
84.093900
InChI
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3
InChIKey
RYPKRALMXUUNKS-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
Molar refractivity
29.72
TPSA
0.0000

LogP / Solubility

WLOGP
2.36
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.41
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)
-1.56

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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