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CAS 133-13-1 Diethyl Ethylmalonate molecular structure lightbox
CAS RN: 133-13-1

Diethyl Ethylmalonate

  • Product code: SSC-039665
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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: 500g
  • 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 133-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥97% 0 Out of Stock Beijing Inquiry

133-13-1 / diethyl 2-ethylpropanedioate

Standard CAS: 133-13-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
133-13-1
Multi CAS
No
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
SMILES
CCC(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
InChIKey
VQAZCUCWHIIFGE-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
47.05
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.8
Consensus LogP
1.31
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately 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)
-3.06

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

Signal
Warning
GHS Hazard Statements
H227 (54.5%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement Codes
P210, P280, P370+P378, P403, and P501

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