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CAS 50396-87-7 (E)-4-Hexen-3-one molecular structure lightbox
CAS RN: 50396-87-7

(E)-4-Hexen-3-one

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 100ml In stock Inquiry
Batchno.20260513 25ml In stock Inquiry
Batchno.20250111 5ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 5ml / 25ml Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTH1735
  • Purity/Analytical Methods: >98.0%(GC)
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50396-87-7 / hex-4-en-3-one

Standard CAS: 50396-87-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50396-87-7
Multi CAS
Yes
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3
InChIKey
FEWIGMWODIRUJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
30.11
TPSA
17.07

LogP / Solubility

WLOGP
1.54
MLOGP
1.34
XLogP3
1.2
Consensus LogP
1.36
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.22

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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