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CAS 13246-52-1 ETHYL PROPIONYL PYRUVATE molecular structure lightbox
CAS RN: 13246-52-1

ETHYL PROPIONYL PYRUVATE

  • Product code: SSC-039345
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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: 5g
  • 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 13246-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

13246-52-1 / ethyl 2,4-dioxohexanoate

Standard CAS: 13246-52-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13246-52-1
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
CCC(=O)CC(=O)C(=O)OCC
InChI
InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
InChIKey
JGFBKJBAYISHAG-UHFFFAOYSA-N

Physical Properties

Boiling Point
100.00 to 105.00 °C. @ 6.00 mm Hg
Density
1.103-1.109

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
41.56
TPSA
60.44

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.7
Consensus LogP
0.54
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.42

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 89 of 90 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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