4-tert-Butylcyclohexanone - CAS 98-53-3

Catalog:	BB042177
Product Name:	4-tert-Butylcyclohexanone
CAS:	98-53-3
Synonyms:	4-tert-butylcyclohexan-1-one

Technical Data

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Computed Properties

IUPAC Name:	4-tert-butylcyclohexan-1-one
Description:	4-tert-Butylcyclohexanone (CAS# 98-53-3) is a useful research chemical.
Molecular Weight:	154.25
Molecular Formula:	C10H18O
Canonical SMILES:	CC(C)(C)C1CCC(=O)CC1
InChI:	InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
InChI Key:	YKFKEYKJGVSEIX-UHFFFAOYSA-N
Boiling Point:	113-116 °C (20 mmHg)
Melting Point:	47-50 °C
Flash Point:	96°C
Purity:	99.5 %
Density:	0.911 g/cm³
Solubility:	water, 239.8 mg/L @ 25 °C (est)
Appearance:	White to almost white crystalline powder
MDL:	MFCD00001642
LogP:	2.79180
Refractive Index:	1.456

Publication Number	Title	Priority Date
CN-113004341-A	PNO ligand containing chiral ferrocene and axial chiral biphenol and application thereof	20210308
KR-102242940-B1	Method for preparing a non-reducing cleaning composition containing vegetable extracts and a non-reducing cleaning composition prepared thereby	20210119
CN-112574079-A	2, 2-difluoro-N- (2-thioether cyclohexyl-1-alkene-1-base) acetamide and derivative and synthesis method thereof	20201214
CN-112479984-A	Method for synthesizing enol trifluoromethanesulfonate	20201127
CN-112125878-A	Spiroxamine and synthesis method thereof	20200928

PMID	Publication Date	Title	Journal
22060817	20111222	Stereochemical dependence of 3JCH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives	The journal of physical chemistry. A
21259348	20110211	On the synergistic catalytic properties of bimetallic mesoporous materials containing aluminum and zirconium: the Prins cyclisation of citronellal	Chemistry (Weinheim an der Bergstrasse, Germany)
18950231	20081101	Asymmetric solid-phase alkylation of ketones immobilized via SAMP hydrazone analogue linkers	Journal of combinatorial chemistry
15079849	20040419	Mechanism of homogeneously and heterogeneously catalysed Meerwein-Ponndorf-Verley-Oppenauer reactions for the racemisation of secondary alcohols	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H302 (94.94%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, P391, and P501
Signal Word:	Warning

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.135765193
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.135765193
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6