2,2-Dimethyl-3-butynoic Acid - CAS 56663-76-4

Catalog:	BB029452
Product Name:	2,2-Dimethyl-3-butynoic Acid
CAS:	56663-76-4
Synonyms:	2,2-dimethyl-3-butynoic acid; 2,2-dimethylbut-3-ynoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2,2-dimethylbut-3-ynoic acid
Description:	2,2-Dimethyl-3-butynoic Acid (CAS# 56663-76-4) is a useful research chemical.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	CC(C)(C#C)C(=O)O
InChI:	InChI=1S/C6H8O2/c1-4-6(2,3)5(7)8/h1H,2-3H3,(H,7,8)
InChI Key:	WCDPCILUMOPENA-UHFFFAOYSA-N
Boiling Point:	188.2 °C at 760 mmHg
Density:	1.057 g/cm³
Appearance:	Liquid
LogP:	0.73040

Publication Number	Title	Priority Date
WO-2020103859-A1	RIP1 Inhibitors	20181120
CN-113272272-A	RIP1 inhibitors	20181120
EP-3883918-A1	Rip1 inhibitors	20181120
US-2021284598-A1	RIP1 Inhibitors	20181120
CN-111148736-A	Microbicidal quinoline (thio) carboxamide derivatives	20170913

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9