1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethylbut-3-ynoxymethylbenzene

2.1.2 InChI

InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3

2.1.3 InChI Key

VKHWQJGOWVVAHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(COCC1=CC=CC=C1)C#C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1092536-54-3

2. {[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene

3. 2,2-dimethylbut-3-ynoxymethylbenzene

4. (((2,2-dimethylbut-3-yn-1-yl)oxy)methyl)benzene

5. [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]benzene

6. {[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl}benzene

7. Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-

8. Schembl350845

9. Dtxsid201244295

10. Amy33807

11. Cs-m2008

12. Geo-04314

13. Mfcd23106327

14. Zinc95644217

15. Benzyl(2,2-dimethyl-3-butynyl) Ether

16. Pb37835

17. Sb10661

18. As-33815

19. ((2,2-dimethylbut-3-ynyloxy)methyl)benzene

20. ((2,2-dimethylbut-3-yn-1-yl)oxymethyl)benzene

21. Benzene,[[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆O
Molecular Weight	188.26 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	188.120115130 g/mol
Monoisotopic Mass	188.120115130 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	203
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

CAS 1092536-54-3