Cyclononanone - CAS 3350-30-9

Catalog:	BB021746
Product Name:	Cyclononanone
CAS:	3350-30-9
Synonyms:	cyclononanone

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Computed Properties

IUPAC Name:	cyclononanone
Description:	Cyclononanone (CAS# 3350-30-9 ) is a useful research chemical.
Molecular Weight:	140.22
Molecular Formula:	C9H16O
Canonical SMILES:	C1CCCCC(=O)CCC1
InChI:	InChI=1S/C9H16O/c10-9-7-5-3-1-2-4-6-8-9/h1-8H2
InChI Key:	BAUZLFKYYIVGPM-UHFFFAOYSA-N
Boiling Point:	95-97 °C18 mmHg (lit.)
Melting Point:	24-26 °C(lit.)
Purity:	95 %
Density:	0.959 g/cm³
LogP:	2.68990

Publication Number	Title	Priority Date
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
JP-2021054833-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
JP-2021054834-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
CN-112479925-A	Large naphthenone ammoximation method	20201130
CN-112495141-A	Method and system for collecting tobacco fragrance in flue-cured tobacco leaf tail gas	20201110

PMID	Publication Date	Title	Journal
21990014	20111104	Structure-activity relationship for the first-in-class clinical steroid sulfatase inhibitor Irosustat (STX64, BN83495)	ChemMedChem
17439221	20070510	A concise synthesis of butylcycloheptylprodigiosin	Organic letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501
Signal Word:	Warning

Complexity:	95.3
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:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6