1,3-Cyclopentanedione - CAS 3859-41-4

Name: 1,3-Cyclopentanedione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023713
Product Name:	1,3-Cyclopentanedione
CAS:	3859-41-4
Synonyms:	cyclopentane-1,3-dione

Technical Data

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Literatures

Computed Properties

IUPAC Name:	cyclopentane-1,3-dione
Description:	1,3-Cyclopentanedione was used in the synthesis of chemical probes for selective labeling of sulfenic acid proteins. It was also used to synthesize enaminones with possible anticonvulsant activity.
Molecular Weight:	98.10
Molecular Formula:	C5H6O2
Canonical SMILES:	C1CC(=O)CC1=O
InChI:	InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
InChI Key:	LOGSONSNCYTHPS-UHFFFAOYSA-N
Boiling Point:	221.8 °C at 760 mmHg
Melting Point:	148-153 °C
Purity:	98 %
Density:	1.2 g/cm³
Appearance:	Yellow to tan powder
Storage:	0-6 °C
MDL:	MFCD00001405
LogP:	0.30850

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113512196-A	Alcohol solution of alkyl silanol and preparation method	20210719
CN-113429416-A	Synthesis method of dihydrofuropyrrolone derivative with spirotricyclic framework	20210630
CN-113121460-A	Polycyclic fused 1, 5-benzodiazepine compound and preparation method thereof	20210518
CN-113087312-A	Chemical wastewater treatment process based on PSF-g-CS polymer microfiltration membrane	20210430
CN-113150006-A	Pyran compound and synthetic method thereof	20210202

PMID	Publication Date	Title	Journal
22127639	20120201	Synthesis of polyfunctionalized acrylates via one-pot reactions of arylamines, methyl propiolate, aromatic aldehydes, and active methylene compounds	Molecular diversity
22220077	20111101	7-(3-Nitro-phen-yl)-9,10-dihydro-7H-benzo[h]cyclo-penta-[b]quinolin-8(11H)-one	Acta crystallographica. Section E, Structure reports online
21863799	20111013	Cyclopentane-1,3-dione: a novel isostere for the carboxylic acid functional group. Application to the design of potent thromboxane (A2) receptor antagonists	Journal of medicinal chemistry
21738918	20110828	Simple synthesis of 1,3-cyclopentanedione derived probes for labeling sulfenic acid proteins	Chemical communications (Cambridge, England)
22228999	20110101	Supramolecular micellar nanoaggregates based on a novel chitosan/vitamin E succinate copolymer for paclitaxel selective delivery	International journal of nanomedicine

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.036779430
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	98.036779430
Rotatable Bond Count:	0
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4