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CAS 589-63-9 4-Octanone molecular structure lightbox
CAS RN: 589-63-9

4-Octanone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260519 1ml In stock Shanghai Inquiry
  • Product code: SSC-167266
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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: 1ml
  • Available purity: ≥98%
  • 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 589-63-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1ml ≥98% 0 Out of Stock Beijing Inquiry

589-63-9 / octan-4-one

Standard CAS: 589-63-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
589-63-9
Multi CAS
No
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
InChI
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
InChIKey
YWXLSHOWXZUMSR-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
39.44
TPSA
17.07

LogP / Solubility

WLOGP
2.55
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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