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CAS 22092-54-2 2-ethylvaleraldehyde molecular structure lightbox
CAS RN: 22092-54-2

2-ethylvaleraldehyde

  • Product code: SSC-106283
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22092-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

22092-54-2 / 2-ethylpentanal

Standard CAS: 22092-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22092-54-2
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
SMILES
CCCC(CC)C=O
InChI
InChI=1S/C7H14O/c1-3-5-7(4-2)6-8/h6-7H,3-5H2,1-2H3
InChIKey
OZGRFPZYTKHWMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
34.75
TPSA
17.07

LogP / Solubility

WLOGP
2.01
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.55
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)
-1.99

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
2

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