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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Trimethylene carbonate, 2453-03-4, 31852-84-3, 1,3-carbonyldioxypropane, M-dioxan-2-one, Cyclic trimethylene carbonate

Molecular Formula

C₄H₆O₃

Molecular Weight

102.09 g/mol

InChI Key

YFHICDDUDORKJB-UHFFFAOYSA-N

FDA UNII

4316AQ174Q

1 2D Structure

Trimethylene Carbonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dioxan-2-one

2.1.2 InChI

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

2.1.3 InChI Key

YFHICDDUDORKJB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COC(=O)OC1

2.2 Other Identifiers

2.2.1 UNII

4316AQ174Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3-carbonyldioxypropane

2. Trimethylene Carbonate

2.3.2 Depositor-Supplied Synonyms

1. Trimethylene Carbonate

2. 2453-03-4

3. 31852-84-3

4. 1,3-carbonyldioxypropane

5. M-dioxan-2-one

6. Cyclic Trimethylene Carbonate

7. 1,3-propanediol, Cyclic Carbonate

8. 4316aq174q

9. Poly(trimethylene Carbonate)

10. [1,3]dioxan-2-one

11. 1,3-propanediol Carbonate

12. Schembl29060

13. Unii-4316aq174q

14. Dtxsid20953766

15. Zinc2167011

16. Mfcd00010440

17. Akos006282041

18. Ab89903

19. As-10263

20. Cs-0155207

21. D3821

22. Ft-0688121

23. Ft-0700801

24. F20507

25. 453t034

26. Q161506

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄H₆O₃
Molecular Weight	102.09 g/mol
XLogP3	0.7
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	71
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