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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 94158-44-8, (2-methoxyethoxy)acetaldehyde dimethyl acetal, 2-(2-methoxyethoxy)acetaldehyde dimethylacetal, I6ygx96bzo, Ethane, 1,1-dimethoxy-2-(2-methoxyethoxy)-, Mfcd00671583

Molecular Formula

C₇H₁₆O₄

Molecular Weight

164.20 g/mol

InChI Key

JPOUJDLGAPEXAN-UHFFFAOYSA-N

FDA UNII

I6YGX96BZO

1 2D Structure

2-Methoxyethoxy-Acetaldehyde Dimethyl Acetal

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-dimethoxy-2-(2-methoxyethoxy)ethane

2.1.2 InChI

InChI=1S/C7H16O4/c1-8-4-5-11-6-7(9-2)10-3/h7H,4-6H2,1-3H3

2.1.3 InChI Key

JPOUJDLGAPEXAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCCOCC(OC)OC

2.2 Other Identifiers

2.2.1 UNII

I6YGX96BZO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 94158-44-8

2. (2-methoxyethoxy)acetaldehyde Dimethyl Acetal

3. 2-(2-methoxyethoxy)acetaldehyde Dimethylacetal

4. I6ygx96bzo

5. Ethane, 1,1-dimethoxy-2-(2-methoxyethoxy)-

6. Mfcd00671583

7. Einecs 303-115-7

8. Unii-i6ygx96bzo

9. 1-(2,2-dimethoxyethoxy)-2-methoxyethane

10. (2-methoxyethoxy)acetaldehydedimethylacetal

11. Dsstox_cid_31645

12. Dsstox_rid_97529

13. Dsstox_gsid_57856

14. Schembl1566982

15. Chembl3184802

16. Dtxsid3057856

17. Zinc2000084

18. Tox21_113751

19. Akos006344268

20. Ds-0922

21. Ncgc00253621-01

22. Sy030558

23. Cas-94158-44-8

24. Db-027299

25. Cs-0031352

26. Ft-0612837

27. O10333

28. 158m448

29. A844846

30. Sr-01000945261

31. J-503740

32. Sr-01000945261-1

33. Q27280516

34. 2-(2-methoxyethoxy)acetaldehyde Dimethyl Acetal

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₆O₄
Molecular Weight	164.20 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	164.10485899 g/mol
Monoisotopic Mass	164.10485899 g/mol
Topological Polar Surface Area	36.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	72.8
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