1-Methyl-4-oxocyclohexanecarboxylic Acid - CAS 24463-41-0

Catalog:	BB018492
Product Name:	1-Methyl-4-oxocyclohexanecarboxylic Acid
CAS:	24463-41-0
Synonyms:	1-methyl-4-oxo-1-cyclohexanecarboxylic acid; 1-methyl-4-oxocyclohexane-1-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-methyl-4-oxocyclohexane-1-carboxylic acid
Description:	1-Methyl-4-oxocyclohexanecarboxylic Acid (CAS# 24463-41-0) is a useful research chemical.
Molecular Weight:	156.18
Molecular Formula:	C8H12O3
Canonical SMILES:	CC1(CCC(=O)CC1)C(=O)O
InChI:	InChI=1S/C8H12O3/c1-8(7(10)11)4-2-6(9)3-5-8/h2-5H2,1H3,(H,10,11)
InChI Key:	YRFRXDSPVDAITF-UHFFFAOYSA-N
LogP:	1.22040

Publication Number	Title	Priority Date
WO-2021113368-A1	Sstr5 antagonists	20191203
WO-2020027733-A1	A bone cement composition	20180730
EP-3668502-A1	Macrocyclic mcl-1 inhibitors and methods of use	20170815
WO-2019035927-A1	MACROCYCLIC MCL-1 INHIBITORS AND METHODS OF USE	20170815
AU-2017382258-A1	Tetrahydro imidazo(4,5-c)pyridine derivatives as PD-L1 internalization inducers	20161222

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.078644241
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.078644241
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3