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CAS 2363-89-5 oct-2-enal molecular structure lightbox
CAS RN: 2363-89-5

oct-2-enal

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250622 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei 5-7 business days Inquiry
  • Product code: starshine_CAS2363-89-5
  • Purity/Analytical Methods: >99.0%
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2363-89-5 / oct-2-enal

Standard CAS: 2363-89-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2363-89-5
Multi CAS
No
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
SMILES
CCCCCC=CC=O
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChIKey
LVBXEMGDVWVTGY-UHFFFAOYSA-N

Physical Properties

Boiling Point
84.00 to 86.00 °C. @ 19.00 mm Hg
Density
0.835-0.845
Physical Description
Colourless to slightly yellow liquid; Fatty, green aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
39.35
TPSA
17.07

LogP / Solubility

WLOGP
2.32
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-1.84

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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