2-Cyclohepten-1-one - CAS 1121-66-0

Catalog:	BB002891
Product Name:	2-Cyclohepten-1-one
CAS:	1121-66-0
Synonyms:	cyclohept-2-en-1-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	cyclohept-2-en-1-one
Description:	A cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids.
Molecular Weight:	110.15
Molecular Formula:	C7H10O
Canonical SMILES:	C1CCC(=O)C=CC1
InChI:	InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
InChI Key:	WZCRDVTWUYLPTR-UHFFFAOYSA-N
Boiling Point:	189.1 °C at 760 mmHg
Purity:	95 %
Density:	0.988 g/cm³
Appearance:	Colorless to light yellow liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00004157
LogP:	1.68570

Publication Number	Title	Priority Date
CN-112430473-A	Method for synthesizing biomass high-density aviation fuel by using damascenone as raw material	20201113
CN-112430473-B	Method for synthesizing biomass high-density aviation fuel by using damascenone as raw material	20201113
CN-112250876-A	Preparation method of two-dimensional IRPY type MOF material and functionalized M @ IRPA-MOF supported catalyst	20200924
CN-112062649-A	Alkyl-substituted polycyclic biomass high-density aviation fuel and preparation method thereof	20200729
CN-112062649-B	Alkyl-substituted polycyclic biomass high-density aviation fuel and preparation method thereof	20200729

PMID	Publication Date	Title	Journal
22455557	20120420	Hydroxy-amide functionalized azolium salts for Cu-catalyzed asymmetric conjugate addition: stereocontrol based on ligand structure and copper precatalyst	The Journal of organic chemistry
22009489	20120107	Synthesis of enantioenriched γ-quaternary cycloheptenones using a combined allylic alkylation/Stork-Danheiser approach: preparation of mono-, bi-, and tricyclic systems	Organic & biomolecular chemistry
22007633	20111214	Hyperaromatic stabilization of arenium ions: cyclohexa- and cycloheptadienyl cations-experimental and calculated stabilities and ring currents	Journal of the American Chemical Society
21843945	20110915	A novel amino-benzosuberone derivative is a picomolar inhibitor of mammalian aminopeptidase N/CD13	Bioorganic & medicinal chemistry
22064759	20110901	3,15-Dimeth-oxy-10-methyl-tricyclo-[9.4.0.0]penta-deca-1(11),2(7),3,5,9,12,14-heptaen-8-one	Acta crystallographica. Section E, Structure reports online

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

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.073164938
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	110.073164938
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4