4,4-Dimethylcyclohexanecarboxylic Acid - CAS 25186-27-0

Catalog:	BB018787
Product Name:	4,4-Dimethylcyclohexanecarboxylic Acid
CAS:	25186-27-0
Synonyms:	4,4-dimethyl-1-cyclohexanecarboxylic acid; 4,4-dimethylcyclohexane-1-carboxylic acid

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Computed Properties

IUPAC Name:	4,4-dimethylcyclohexane-1-carboxylic acid
Description:	4,4-Dimethylcyclohexanecarboxylic Acid (CAS# 25186-27-0) is a useful research chemical.
Molecular Weight:	156.22
Molecular Formula:	C9H16O2
Canonical SMILES:	CC1(CCC(CC1)C(=O)O)C
InChI:	InChI=1S/C9H16O2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChI Key:	KFFJRQIEECCAQS-UHFFFAOYSA-N
LogP:	2.28740

Publication Number	Title	Priority Date
CN-109575083-A	The luminous organic material of the assistant ligand containing naphthenic base	20170929
US-2019103574-A1	Organic luminescent materials containing cycloalkyl ancillary ligands	20170929
US-10957869-B2	Organic luminescent materials containing cycloalkyl ancillary ligands	20170929
WO-2018066718-A1	Therapeutic compounds	20161004
EP-3386939-A1	Compounds	20151209

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.115029749
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.115029749
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5