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2,2-Dimethylbutanedioic Acid 1-(1,1-Dimethylethyl) Ester

2,2-Dimethylbutanedioic Acid 1-(1,1-Dimethylethyl) Ester - CAS 660423-00-7

Catalog:	BB063019
Product Name:	2,2-Dimethylbutanedioic Acid 1-(1,1-Dimethylethyl) Ester
CAS:	660423-00-7
Synonyms:	4-(tert-Butoxy)-3,3-dimethyl-4-oxobutanoic Acid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Description:	2,2-Dimethylbutanedioic Acid 1-(1,1-Dimethylethyl) Ester, can be used in the synthesis of various chemical compounds having therapeutic activity, such synthesis of Betulin derivatives.
Molecular Weight:	202.25
Molecular Formula:	C10H18O4
Canonical SMILES:	CC(C)(C)OC(=O)C(C)(C)CC(=O)O
InChI:	InChI=1S/C10H18O4/c1-9(2,3)14-8(13)10(4,5)6-7(11)12/h6H2,1-5H3,(H,11,12)
InChI Key:	HJPDRTSDGCUAIO-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.12050905
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	202.12050905
Rotatable Bond Count:	5
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5