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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

Synopsis

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Chemistry

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Also known as: 1,2-dioxanone, 62094-46-6, Schembl30488, Dtxsid10618973

Molecular Formula

C₄H₆O₃

Molecular Weight

102.09 g/mol

InChI Key

OIFGOYSMYOQSAY-UHFFFAOYSA-N

1 2D Structure

1,2-Dioxan-3-One

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dioxan-3-one

2.1.2 InChI

InChI=1S/C4H6O3/c5-4-2-1-3-6-7-4/h1-3H2

2.1.3 InChI Key

OIFGOYSMYOQSAY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)OOC1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1,2-dioxanone

2. 62094-46-6

3. Schembl30488

4. Dtxsid10618973

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₄H₆O₃
Molecular Weight	102.09 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	102.031694049 g/mol
Monoisotopic Mass	102.031694049 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	79
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