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molecular formula C3H3NO2 B031594 2(3H)-oxazolone CAS No. 27584-70-9

2(3H)-oxazolone

Cat. No. B031594
M. Wt: 85.06 g/mol
InChI Key: XYVMOLOUBJBNBF-UHFFFAOYSA-N
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Patent
US04970270

Procedure details

216.7 g of Methoxypropyl acetate and 116.1 g of a polyisocyanate containing isocyanurate groups and based on hexamethylene diisocyanate, consisting mainly of N,N',N"-tris-(6-isocyanatohexyl)-isocyanurate, are introduced under a nitrogen atmosphere into a reaction vessel equipped with stirrer and cooling and heating means. A mixture of 29.9 g of hexahydropyrimidine B8 and 70.7 g of an oxazolone which has been obtained by the reaction of one equivalent of diethanolamine with one equivalent of isobutyraldehyde with elimination of water is then added dropwise at 50° C., the temperature rising to 70° C. Stirring is then continued for 10 hours. An approximately 50% solution of the cross-linking agent B13 containing the hexahydropyrimidine groups and oxazolane groups in a ratio of 1:2 is obtained.
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
216.7 g
Type
reactant
Reaction Step Two
[Compound]
Name
polyisocyanate
Quantity
116.1 g
Type
reactant
Reaction Step Two
[Compound]
Name
N,N',N"-tris-(6-isocyanatohexyl)-isocyanurate
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
29.9 g
Type
reactant
Reaction Step Four
Quantity
70.7 g
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
C(O[CH2:5][CH2:6][CH2:7][O:8]C)(=O)C.N1CCCN[CH2:11]1.[O:16]1[CH:20]=[CH:19][NH:18]C1=O>O>[NH:18]([CH2:6][CH2:7][OH:8])[CH2:19][CH2:20][OH:16].[CH:7](=[O:8])[CH:6]([CH3:11])[CH3:5]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
Quantity
216.7 g
Type
reactant
Smiles
C(C)(=O)OCCCOC
Name
polyisocyanate
Quantity
116.1 g
Type
reactant
Smiles
Step Three
Name
N,N',N"-tris-(6-isocyanatohexyl)-isocyanurate
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Four
Name
Quantity
29.9 g
Type
reactant
Smiles
N1CNCCC1
Name
Quantity
70.7 g
Type
reactant
Smiles
O1C(NC=C1)=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
are introduced under a nitrogen atmosphere into a reaction vessel
CUSTOM
Type
CUSTOM
Details
equipped with stirrer
TEMPERATURE
Type
TEMPERATURE
Details
cooling
TEMPERATURE
Type
TEMPERATURE
Details
heating means

Outcomes

Product
Name
Type
product
Smiles
N(CCO)CCO
Measurements
Type Value Analysis
AMOUNT: EQUIVALENTS
Name
Type
product
Smiles
C(C(C)C)=O
Measurements
Type Value Analysis
AMOUNT: EQUIVALENTS

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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