4,4-Dimethyldihydrofuran-2(3H)-one - CAS 13861-97-7

Catalog:	BB067278
Product Name:	4,4-Dimethyldihydrofuran-2(3H)-one
CAS:	13861-97-7
Synonyms:	Dihydro-4,4-dimethyl-2(3H)-furanone; 3,3-Dimethylbutyrolactone; 4,4-Dimethyldihydro-2(5H)-furanone; 4,4-Dimethyldihydrofuran-2(3H)-one;β,β-Dimethyl-γ-butyrolactone

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4,4-dimethyloxolan-2-one
Description:	4,4-Dimethyldihydrofuran-2(3H)-one is used in preparation of pyridazinones as PARP7 inhibitors useful for treating cancer.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	CC1(CC(=O)OC1)C
InChI:	InChI=1S/C6H10O2/c1-6(2)3-5(7)8-4-6/h3-4H2,1-2H3
InChI Key:	LZAKUZBAAQDJCF-UHFFFAOYSA-N
References:	Vasbinder, Melissa Marie, et al. U.S. Pat. Appl. Publ., (2019).

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1