1,4-Cyclohexanedione monoethylene acetal - CAS 4746-97-8

Name: 1,4-Cyclohexanedione monoethylene acetal
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026296
Product Name:	1,4-Cyclohexanedione monoethylene acetal
CAS:	4746-97-8
Synonyms:	1,4-dioxaspiro[4.5]decan-8-one

Technical Data

IUPAC Name:	1,4-dioxaspiro[4.5]decan-8-one
Description:	1,4-Cyclohexanedione monoethylene acetal (CAS# 4746-97-8) is used in the preparation of series of potent analgesic compounds. 1,4-Cyclohexanedione Monoethylene Acetal is also used as a building block in the synthesis of tritium labelled probes for the autoradiography study of the dopamine reuptake complex.
Molecular Weight:	156.18
Molecular Formula:	C8H12O3
Canonical SMILES:	C1CC2(CCC1=O)OCCO2
InChI:	InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
InChI Key:	VKRKCBWIVLSRBJ-UHFFFAOYSA-N
Boiling Point:	112 °C
Melting Point:	70-76 °C
Purity:	95 %
Density:	1.16 g/cm³
Appearance:	Off-white crystalline
Storage:	Keep in dark place. Inert atmosphere. Room temperature.
MDL:	MFCD00010214
LogP:	0.87260

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

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PMID	Publication Date	Title	Journal
22018918	20111201	13,13-Dimethyl-des-C,D analogues of (20S)-1α,25-dihydroxy-2-methylene-19-norvitamin D₃ (2MD): total synthesis, docking to the VDR, and biological evaluation	Bioorganic & medicinal chemistry
20347975	20100701	1-desoxy analog of 2MD: synthesis and biological activity of (20S)-25-hydroxy-2-methylene-19-norvitamin D3	The Journal of steroid biochemistry and molecular biology
17441127	20061218	Enantio- and diastereoselective total synthesis of (+)-panepophenanthrin, a ubiquitin-activating enzyme inhibitor, and biological properties of its new derivatives	Chemistry, an Asian journal
16496992	20060303	Studies on a total synthesis of the microbial immunosuppresive agent FR901483	The Journal of organic chemistry
12868878	20030724	pi-Facial stereoselectivity in Diels-Alder cycloadditions to 1-oxaspiro[4.5]deca-6,9-dien-8-one. The strong directive effect of ether oxygen in a cross-conjugated ketone setting	Organic letters

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.078644241
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.078644241
Rotatable Bond Count:	0
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1