CAS 86357-13-3

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Also known as: 86357-13-3, 2-(acetoxymethoxy)propane-1,3-diyl diacetate, [3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate, 2-acetoxymethoxy-1,3-diacetoxypropane, 1,3-diacetoxy-2-propoxymethyl acetate, 2-acetoxymethoxy-1,3-diacetoxy propane

Molecular Formula

C₁₀H₁₆O₇

Molecular Weight

248.23 g/mol

InChI Key

DUOPMEBLLUYTNT-UHFFFAOYSA-N

1 2D Structure

CAS 86357-13-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate

2.1.2 InChI

InChI=1S/C10H16O7/c1-7(11)14-4-10(5-15-8(2)12)17-6-16-9(3)13/h10H,4-6H2,1-3H3

2.1.3 InChI Key

DUOPMEBLLUYTNT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OCC(COC(=O)C)OCOC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 86357-13-3

2. 2-(acetoxymethoxy)propane-1,3-diyl Diacetate

3. [3-acetyloxy-2-(acetyloxymethoxy)propyl] Acetate

4. 2-acetoxymethoxy-1,3-diacetoxypropane

5. 1,3-diacetoxy-2-propoxymethyl Acetate

6. 2-acetoxymethoxy-1,3-diacetoxy Propane

7. 1,3-diacetoxy-2-(acetoxymethoxy)propan

8. 2-acetoxymethoxy-1,3-propanediol Diacetate

9. Schembl2466001

10. Dtxsid50430813

11. Amy17778

12. Bcp17419

13. Mfcd08457701

14. Zinc22010101

15. 1,3-diacetoxy-2-acetoxymethoxypropane

16. Akos015841105

17. Sb67311

18. Ac-23926

19. As-15399

20. Acetoxymethyl 1,3-diacetoxy-2-propyl Ether

21. Db-023502

22. Cs-0155002

23. Ft-0659911

24. 2-(acetoxymethoxy)-1,3-propanediyl Diacetate

25. 357d133

26. A841613

27. 3-(acetyloxy)-2-[(acetyloxy)methoxy]propyl Acetate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆O₇
Molecular Weight	248.23 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	248.08960285 g/mol
Monoisotopic Mass	248.08960285 g/mol
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	256
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