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CAS 2998-04-1 Diallyl Adipate molecular structure lightbox
CAS RN: 2998-04-1

Diallyl Adipate

  • Product code: SSC-133493
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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: ≥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 2998-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2998-04-1 / bis(prop-2-enyl) hexanedioate

Standard CAS: 2998-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2998-04-1
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
InChI
InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2
InChIKey
FPODCVUTIPDRTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
60.78
TPSA
52.6

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.68

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

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