[email protected]
CAS 57696-89-6 3,5,5-Trimethylcyclohexane-1,2-dione molecular structure lightbox
CAS RN: 57696-89-6

3,5,5-Trimethylcyclohexane-1,2-dione

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260214 100g In stock Shanghai Inquiry
Batchno.20260323 10g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250512 1g In stock Shanghai Inquiry
Batchno.20260528 25g In stock Shanghai Inquiry
Batchno.20260125 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-165877
GET A QUOTE
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: 10g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 57696-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

57696-89-6 / 3,5,5-trimethylcyclohexane-1,2-dione

Standard CAS: 57696-89-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57696-89-6
Multi CAS
Yes
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
InChI
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
InChIKey
WEUZZYGESXCTCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.78
H-bond acceptors
2
Molar refractivity
42.19
TPSA
34.14

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.4
Consensus LogP
1.46
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.54

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
2

Customers Also Viewed

Get In Touch

Contact Us