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CAS 108-56-5 Diethyl Oxalacetate molecular structure lightbox
CAS RN: 108-56-5

Diethyl Oxalacetate

  • Product code: SSC-009293
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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: 1g, 5g, 10g, 25g
  • Available purity: ≥95%
  • 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 108-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

108-56-5 / diethyl 2-oxobutanedioate

Diethyl oxalacetate | diethyl 2-oxobutanedioate | Ethyl oxalacetate

Standard CAS: 108-56-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
108-56-5
Multi CAS
Yes
Molecular Formula
C8H12O5
Molecular Weight
188.180000
Exact Mass
188.068473
SMILES
CCOC(=O)CC(=O)C(=O)OCC
InChI
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
InChIKey
JDXYSCUOABNLIR-UHFFFAOYSA-N
Synonyms
Diethyl oxalacetate diethyl 2-oxobutanedioate Ethyl oxalacetate Butanedioic acid, oxo-, diethyl ester Diethyloxalacetate

Physical Properties

Physical Description
Oily liquid; [Merck Index] Clear colorless to slightly yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
42.89
TPSA
69.67

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
0.8
Consensus LogP
0.31
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.82

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

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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