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CAS 13494-06-9 3,4-Dimethyl-1,2-cyclopentanedione molecular structure lightbox
CAS RN: 13494-06-9

3,4-Dimethyl-1,2-cyclopentanedione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250202 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-042766
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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: 25g
  • Available purity: ≥97%
  • 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 13494-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

13494-06-9 / 3,4-dimethylcyclopentane-1,2-dione

Standard CAS: 13494-06-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13494-06-9
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
SMILES
CC1CC(=O)C(=O)C1C
InChI
InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
InChIKey
WGAVDEVFJDQIMZ-UHFFFAOYSA-N

Physical Properties

Melting Point
71 - 72 °C
Physical Description
Solid pale yellow to yellow powder
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
0.6
Consensus LogP
0.7
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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1452 of 1455 companies (only 0.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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