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CAS 20651-89-2 3,3,6,6-Tetramethylcyclohexane-1,2-dione molecular structure lightbox
CAS RN: 20651-89-2

3,3,6,6-Tetramethylcyclohexane-1,2-dione

  • Product code: SSC-097305
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20651-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 5 In Stock Hong Kong Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Beijing Inquiry

20651-89-2 / 3,3,6,6-tetramethylcyclohexane-1,2-dione

Standard CAS: 20651-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20651-89-2
Multi CAS
No
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
SMILES
CC1(CCC(C(=O)C1=O)(C)C)C
InChI
InChI=1S/C10H16O2/c1-9(2)5-6-10(3,4)8(12)7(9)11/h5-6H2,1-4H3
InChIKey
DTLUXZSCFRVBER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
46.81
TPSA
34.14

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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