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CAS 2100-17-6 4-PENTENAL molecular structure lightbox
CAS RN: 2100-17-6

4-PENTENAL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Chongqing, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS2100-17-6
  • Purity/Analytical Methods: >99.0%
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2100-17-6 / pent-4-enal

Standard CAS: 2100-17-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2100-17-6
Multi CAS
No
Molecular Formula
C5H8O
Molecular Weight
84.120000
Exact Mass
84.057515
SMILES
C=CCCC=O
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChIKey
QUMSUJWRUHPEEJ-UHFFFAOYSA-N

Physical Properties

Density
0.853-0.857
Physical Description
Colourless liquid; Cooked brown and roasted aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
25.49
TPSA
17.07

LogP / Solubility

WLOGP
1.15
MLOGP
1
XLogP3
0.8
Consensus LogP
0.98
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-2.42

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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