2,2-Dimethyl-1,3-benzodioxole-4-acetic Acid Methyl Ester - CAS 38515-62-7

Catalog:	BB066953
Product Name:	2,2-Dimethyl-1,3-benzodioxole-4-acetic Acid Methyl Ester
CAS:	38515-62-7
Synonyms:	1,3-Benzodioxole-5-acetic acid, 2,2-dimethyl-, methyl ester; methyl 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)acetate; 2,2-Dimethyl-1,3-benzodioxole-4-acetic Acid Methyl Ester; Methyl (2,2-dimethyl-2H-1,3-benzodioxol-5-yl)acetate

Technical Data

IUPAC Name:	methyl 2-(2,2-dimethyl-1,3-benzodioxol-5-yl)acetate
Description:	2,2-Dimethyl-1,3-benzodioxole-4-acetic Acid Methyl Ester is an intermediate in the synthesis of Dopal (D533885), the reactive metabolite of dopamine (D533780), an endogenous catecholamine with a and b-adrenergic activity.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CC1(OC2=C(O1)C=C(C=C2)CC(=O)OC)C
InChI:	InChI=1S/C12H14O4/c1-12(2)15-9-5-4-8(6-10(9)16-12)7-11(13)14-3/h4-6H,7H2,1-3H3
InChI Key:	GZGGDJFTQALDFS-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), DCM (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Colourless to Yellow Oil
Storage:	4°C
References:	Cotrim, B.A., et al. J. Agr. Food. Chem., 60, 1067 (2012); Ceiseler, B., et al. J. Material. Chem., 22, 735 (2012).

Complexity:	274
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	3
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1