Acetoacetic acid allyl ester

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Product Information

Molecular Formula:
C7H10O3
Molecular Weight:
142.15
Description
Acetoacetic acid allyl ester is a multi-functional and versatile biomedicine chemical that plays an indispensable role in the drug development of specific ailments. As an integral intermediary in the synthesis of diverse pharmacological agents like antiviral and antineoplastic drugs, this ester exemplifies its significance in the realm of pharmaceutical research and development.
Synonyms
3-oxo-butanoicaci2-propenylester; Allyl 3-oxobutanoate; Allyl acetylacetate; ACETOACETIC ACID ALLYL ESTER; AC-ALLYL; ALLYL ACETOACETATE
IUPAC Name
prop-2-enyl 3-oxobutanoate
Canonical SMILES
CC(=O)CC(=O)OCC=C
InChI
InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
InChI Key
AXLMPTNTPOWPLT-UHFFFAOYSA-N
Boiling Point
194-195ºC (737 mmHg)
Melting Point
-70ºC
Flash Point
76 ℃
Purity
95%
Density
1.037
Appearance
clear very slight yellow liquid.
Application
Used in the formulation of pharmaceuticals and as an intermediate for fine chemicals.
Storage
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refractive Index
1.44
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
LogP
0.69470
Vapor Pressure
0.501mmHg at 25°C

Safety Information

Hazards
H301+H311:
Toxic if swallowed.
Toxic in contact with skin.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P361+P364:
Take off immediately all contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].

Computed Properties

XLogP3
0.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
142.062994177 g/mol
Monoisotopic Mass
142.062994177 g/mol
Topological Polar Surface Area
43.4Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
149
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
JP-2022040149-A Adhesive composition and laminated film using it 2021-12-21
CN-113583201-A Modified 3 rd generation dendritic self-initiation UV resin containing double type photoinitiation groups 2021-08-05
CN-113717363-A 2 nd generation hyperbranched LED resin modified by thioxanthone photoinitiating group 2021-08-05
CN-113717364-A 3 rd generation dendritic LED resin modified by thioxanthone photoinitiating group 2021-08-05
CN-113717365-A Sulfur-containing benzophenone modified 3 rd generation dendritic self-initiation UV resin 2021-08-05
CN-113717366-A Hyperbranched self-initiated photocuring resin modified by sulfur-containing benzophenone 2021-08-05
CN-113717367-A Sulfur-containing benzophenone modified 2 nd-generation hyperbranched self-initiated UV resin 2021-08-05
CN-113717368-A Double-type photoinitiation group-containing modified 2 nd-generation hyperbranched self-initiated UV resin 2021-08-05
CN-113717369-A Modified hyperbranched photocuring resin containing double-type photoinitiating groups 2021-08-05
CN-113717370-A 2 nd-generation hyperbranched LED resin modified by amine-containing thioxanthone photoinitiating group 2021-08-05

Literatures

PMID Publication Date Title Journal
21568323 2011-06-09 Cystic fibrosis: a new target for 4-Imidazo[2,1-b]thiazole-1,4-dihydropyridines Journal of medicinal chemistry
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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