CAS 2987-16-8

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Also known as: 3,3-dimethylbutanal, 2987-16-8, 3,3-dimethyl-butyraldehyde, Butanal, 3,3-dimethyl-, Tert-butylacetaldehyde, 3,3dimethylbutyaldehyde

Molecular Formula

C₆H₁₂O

Molecular Weight

100.16 g/mol

InChI Key

LTNUSYNQZJZUSY-UHFFFAOYSA-N

FDA UNII

CAM6HD7JKI

1 2D Structure

CAS 2987-16-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-dimethylbutanal

2.1.2 InChI

InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

2.1.3 InChI Key

LTNUSYNQZJZUSY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)CC=O

2.2 Other Identifiers

2.2.1 UNII

CAM6HD7JKI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3,3-dimethylbutanal

2. 2987-16-8

3. 3,3-dimethyl-butyraldehyde

4. Butanal, 3,3-dimethyl-

5. Tert-butylacetaldehyde

6. 3,3dimethylbutyaldehyde

7. Cam6hd7jki

8. 3,3-dimethyl-butyraldehyde,97+%

9. 3,3-dimethyl-butanal

10. Unii-cam6hd7jki

11. Einecs 221-054-3

12. Neohexal

13. Butyraldehyde, 3,3-dimethyl-

14. 3,3-dimethylbutyraldehyd

15. 3,3-dimethylbutan-1-one

16. Schembl21884

17. 3-methyl-isovaleraldehyde

18. Dtxsid60183984

19. 3,3-dimethylbutyraldehyde, 95%

20. Zinc2584398

21. Mfcd00042807

22. Akos009157149

23. As-11404

24. Bp-11297

25. Db-005259

26. Am20090398

27. D4098

28. Ft-0601971

29. En300-66394

30. 987d168

31. A820087

32. 3,3-dimethylbutyraldehyde, Purum, >=95.0% (gc)

33. Q-100380

34. Q18130802

35. F2191-0024

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₂O
Molecular Weight	100.16 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	100.088815002 g/mol
Monoisotopic Mass	100.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	59.1
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