[email protected]
CAS 13494-07-0 3,5-Dimethyl-1,2-cyclopentanedione molecular structure lightbox
CAS RN: 13494-07-0

3,5-Dimethyl-1,2-cyclopentanedione

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 100g In stock Inquiry
Batchno.20250622 1g In stock Inquiry
Batchno.20260620 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20251023 25g In stock Inquiry
Batchno.20260107 500g Out of stock Inquiry
Batchno.20250323 5g In stock Inquiry
  • Product code: SSC-042767
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: ＞95%
  • 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 13494-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Hong Kong Inquiry

13494-07-0 / 3,5-dimethylcyclopentane-1,2-dione

Standard CAS: 13494-07-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13494-07-0
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
SMILES
CC1CC(C(=O)C1=O)C
InChI
InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3
InChIKey
MIDXCONKKJTLDX-UHFFFAOYSA-N

Physical Properties

Melting Point
91 - 92 °C
Density
0.5 g/ml at 20°
Physical Description
Solid light yellow to yellowish brown powder with a maple, burnt sugar odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
H-bond acceptors
2
Molar refractivity
32.96
TPSA
34.14

LogP / Solubility

WLOGP
0.8
MLOGP
0.7
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-2.92

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us