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CAS 105-50-0 Diethyl 1,3-Acetonedicarboxylate molecular structure lightbox
CAS RN: 105-50-0

Diethyl 1,3-Acetonedicarboxylate

  • Product code: SSC-006779
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 25g, 10g, 100g, 500g, 1000g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 105-50-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 3 In Stock Hong Kong Inquiry
25g >95% 3 In Stock Beijing Inquiry
10g >95% 2 In Stock Shenzhen Inquiry
100g >95% 0 Out of Stock Hong Kong Inquiry
500g >95% 0 Out of Stock Shenzhen Inquiry
1000g >95% 0 Out of Stock Beijing Inquiry

105-50-0 / diethyl 3-oxopentanedioate

Diethyl 1,3-acetonedicarboxylate | Diethyl 3-oxopentanedioate | Diethyl 3-oxoglutarate

Standard CAS: 105-50-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
105-50-0
Multi CAS
Yes
Molecular Formula
C9H14O5
Molecular Weight
202.200000
Exact Mass
202.084124
SMILES
CCOC(=O)CC(=O)CC(=O)OCC
InChI
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
InChIKey
ZSANYRMTSBBUCA-UHFFFAOYSA-N
Synonyms
Diethyl 1,3-acetonedicarboxylate Diethyl 3-oxopentanedioate Diethyl 3-oxoglutarate Pentanedioic acid, 3-oxo-, diethyl ester Diethyl acetonedicarboxylate

Physical Properties

Physical Description
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
47.51
TPSA
69.67

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
0.7
Consensus LogP
0.52
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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