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CAS 999-55-3 Allyl Acrylate (stabilized with MEHQ) molecular structure lightbox
CAS RN: 999-55-3

Allyl Acrylate (stabilized with MEHQ)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250921 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA1740
  • Purity/Analytical Methods: >98.0%(GC)
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999-55-3 / prop-2-enyl prop-2-enoate

Standard CAS: 999-55-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
999-55-3
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
C=CCOC(=O)C=C
InChI
InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
InChIKey
QTECDUFMBMSHKR-UHFFFAOYSA-N

Physical Properties

Boiling Point
252 to 255 °F at 760 mmHg (NTP, 1992)
Density
0.9441 (NTP, 1992) - Less dense than water; will float
Physical Description
Allyl acrylate is a clear colorless liquid. (NTP, 1992)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.35
TPSA
26.3

LogP / Solubility

WLOGP
0.9
MLOGP
0.78
XLogP3
1.4
Consensus LogP
1.03
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-2.76

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

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