[email protected]
CAS 562-46-9 4,4-Dimethyl-1,3-cyclohexanedione molecular structure lightbox
CAS RN: 562-46-9

4,4-Dimethyl-1,3-cyclohexanedione

  • Product code: SSC-164181
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: 5g
  • 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 562-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

562-46-9 / 4,4-dimethylcyclohexane-1,3-dione

Standard CAS: 562-46-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
562-46-9
Multi CAS
Yes
Molecular Formula
C8H12O2
Molecular Weight
140.180000
Exact Mass
140.083730
InChI
InChI=1S/C8H12O2/c1-8(2)4-3-6(9)5-7(8)10/h3-5H2,1-2H3
InChIKey
PLGPBTCNKJQJHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
37.65
TPSA
34.14

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.13
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.63

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
1.5

Customers Also Viewed

Get In Touch

Contact Us