4-Methoxycyclohexanone - CAS 13482-23-0

Catalog:	BB008021
Product Name:	4-Methoxycyclohexanone
CAS:	13482-23-0
Synonyms:	4-methoxy-1-cyclohexanone; 4-methoxycyclohexan-1-one

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Computed Properties

IUPAC Name:	4-methoxycyclohexan-1-one
Description:	4-Methoxycyclohexanone (CAS# 13482-23-0) is a substituted cyclohexanone used in the preparation of various organic compounds such as antitumor agents.
Molecular Weight:	128.17
Molecular Formula:	C7H12O2
Canonical SMILES:	COC1CCC(=O)CC1
InChI:	InChI=1S/C7H12O2/c1-9-7-4-2-6(8)3-5-7/h7H,2-5H2,1H3
InChI Key:	XADCKKKOYZJNAR-UHFFFAOYSA-N
Boiling Point:	189 °C
Density:	0.98 g/cm³
Appearance:	Liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD01110115
LogP:	1.14450

Publication Number	Title	Priority Date
CN-113185386-A	Rapid synthesis method of biomass-based olefin	20210512
CN-112940740-A	Synthesis method of 4-substituent cyclohexanone liquid crystal material	20210203
CN-112778108-A	Synthesis method of 4-substituted cyclohexanone	20210114
CN-112811995-A	Synthesis method of 4-substituent cyclohexanone liquid crystal intermediate	20210114
JP-2021046434-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207

PMID	Publication Date	Title	Journal
17064016	20061027	Designing new Baeyer-Villiger monooxygenases using restricted CASTing	The Journal of organic chemistry

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	99.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.083729621
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.083729621
Rotatable Bond Count:	1
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3