CAS 6704-31-0 3-Oxetanone (HCID 15024254)

Namen und Bezeichner

Bevorzugter Name: 3-Oxetanone
IUPAC: oxetan-3-one
Englischer Name: 3-Oxetanone
Summenformel: C3H4O2
Molmasse: 72.06

Namen und Synonyme

3-oxetanoneOxetan-3-one6704-31-0TGB3B74HZPDTXSID80567101RefChem:95204DTXCID50517875664-396-21,3-Epoxy-2-propanoneMFCD09263255oxentan-3-onC3H4O2

Weitere Namen anzeigen

3-Oxooxetane, 1,3-Epoxypropan-2-oneEOS-603803-oxetanonOxetan-3-one 95%3-Oxetanone, 98%+3-Oxocyclobutanone

2-Propanone, 1,3-epoxy-CHEMBL47796603-oxooxetaneoxetane-3-one1,3-epoxypropanone1,3-epoxy-2-propan-2-oneoxetan-3-onUNII-TGB3B74HZP

Datenbank-Bezeichner

CAS: 6704-31-0
PubChem CID: 15024254
DTXSID: DTXSID80567101
ChEMBL: CHEMBL4779660
UNII: TGB3B74HZP
EC Number: 664-396-2
Nikkaji: J247.749A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 5
Formalladung: 0
Komplexität: 51

Physikochemische Eigenschaften

Siedepunkt: 140 °C · 140 °C
Dichte: 1.231 · 1.231
Flammpunkt: 53 °C · 53 °C
Brechungsindex: 1.426 · 1.426
storage temp.: -20 °C · -20°C
Löslichkeit: Miscible with tetrahydrofuran.
Aggregatzustand: clear liquid
Farbe: Colorless to Red to Green
InChI: InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N
SMILES: O1CC(=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Danger

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (89.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (89.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (91.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.；There are 9 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28174

Hazard Classes and CategoriesFlam. Liq. 3 (98%)；Acute Tox. 4 (89.8%)；Skin Irrit. 2 (93.9%)；Skin Sens. 1 (89.8%)；Eye Dam. 1 (89.8%)；STOT SE 3 (91.8%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28174

Sicherheitsdaten

wgk: 3
ridadr: 1993
hs_code: 29329990
risk_code: 10-22-37/38-41-43
hazard_code: Xn
safety_code: 16-26-36/37/39
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Oxetanone is used as a starting material for the preparation of other oxetanes compounds, which are of pharmacological interest. It is also considered as an object for theoretical studies.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

3-(phenylsulfonylMethylene)oxetane 3-methylideneoxetane ethyl 2-(oxetan-3-ylidene)acetate 3-ALLYLOXETAN-3-OL tert-Butyl 1-(oxetan-3-yl)piperidin-4-ylcarbamate 2,3,4,9-Tetrahydrospiro[oxetane-3,1-pyrido[3,4-b]indole][2-(4-Methoxy-phenyl)-oxazol-4-yl]-methanol [2-(4-Bromo-phenyl)-oxazol-4-yl]-methanol

Anbieter100 Anbieter

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

镇江迪艾生物科技有限公司18912101619

中节能万润股份有限公司0535-6101880 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Ergänzende Hinweise · 1 Eintrag

Definition3-oxetanone (1,3-epoxy2-propanone, cC3H4O2) is a highly strained molecule functional in ring expansion and addition reactions. This molecule has also been proposed as a decomposition product of acetonylperoxy radical in the atmosphere. 3-oxetanone is suspected in the decomposition of the acetonylperoxy radical, an intermediate formed during the atmospheric processing of acetone. Atmospheric acetone degradation produces the acetonyl radical, CH3C(O)CH2, which reacts with O2 to form the acetonylperoxy radical. Rate constants predicted by a canonical variational theory/small-curvature tunneling method show that the radical isomerising produces 3-oxetanone and hydroxyl radical. These are the dominant products in the 2502000 K range. There is no significant branching to other products below 1200 K. The only published study of the dissociation of 3-oxetanone is a Rice-Ramsperger-KasselMarcus (RRKM) analysis of the unimolecular rate constant for the photolysis of 3-oxetanone, producing ketene and formaldehyde[1-2].