3,3,5-Trimethylcyclohexanone - CAS 873-94-9

Catalog:	BB038421
Product Name:	3,3,5-Trimethylcyclohexanone
CAS:	873-94-9
Synonyms:	3,3,5-trimethylcyclohexan-1-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3,3,5-trimethylcyclohexan-1-one
Description:	3,3,5-Trimethylcyclohexanone (CAS# 873-94-9) is used as a reactant in the selective catalytic hydrogenation of organic compounds in supercritical fluids.
Molecular Weight:	140.22
Molecular Formula:	C9H16O
Canonical SMILES:	CC1CC(=O)CC(C1)(C)C
InChI:	InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChI Key:	POSWICCRDBKBMH-UHFFFAOYSA-N
Boiling Point:	188.8 °C
Density:	0.888 g/cm³
Appearance:	Liquid
MDL:	MFCD00019466
LogP:	2.40170

Publication Number	Title	Priority Date
CN-113480721-A	Process for preparing copolycarbonates with improved properties, copolycarbonates and their use	20210809
JP-2021009409-A	Photosensitive coloring compositions and color filters	20201016
CN-112225646-A	Preparation method of bisphenol TMC	20200916
CN-111807746-A	Curing agent for composite material	20200608
JP-6857296-B1	Near-infrared absorbing pigment and near-infrared absorbing composition	20200410

PMID	Publication Date	Title	Journal
17439253	20070522	Mechanistic insights into the proline-directed enantioselective heterogeneous hydrogenation of isophorone	Langmuir : the ACS journal of surfaces and colloids
18489288	20061201	3,3,5-Trimethylcyclohexanols and derived esters: green synthetic procedures, odour evaluation and in vitro skin cytotoxicity assays	International journal of cosmetic science
16734488	20060607	Heterogeneously catalyzed asymmetric C=C hydrogenation: origin of enantioselectivity in the proline-directed Pd/isophorone system	Journal of the American Chemical Society
11547426	20010101	Biological stereoselective reduction of 3,3,5-trimethylcyclohexanone by Glomerella cingulata	Natural product letters

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

GHS Hazard Statement:	H332 (92.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement:	P261, P271, P304+P312, P304+P340, and P312
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.120115130
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.120115130
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2