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CAS 5465-09-8 3,4-Dimethylcyclohexanone (mixture of isomers) molecular structure lightbox
CAS RN: 5465-09-8

3,4-Dimethylcyclohexanone (mixture of isomers)

  • Product code: SSC-162417
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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: 10ml
  • 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 5465-09-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10ml ≥98% 0 Out of Stock Shanghai Inquiry

5465-09-8 / 3,4-dimethylcyclohexan-1-one

Standard CAS: 5465-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5465-09-8
Multi CAS
No
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
InChI
InChI=1S/C8H14O/c1-6-3-4-8(9)5-7(6)2/h6-7H,3-5H2,1-2H3
InChIKey
ZDCYWXYPRPCJOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
H-bond acceptors
1
Molar refractivity
37.19
TPSA
17.07

LogP / Solubility

WLOGP
2.01
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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