3-Oxetanone

HCID 15024254CAS 6704-31-0

기본 정보

표준 SMILES
O=C1COC1
InChIKey
ROADCYAOHVSOLQ-UHFFFAOYSA-N
분자식
C3H4O2
평균 분자량
72.06 g/mol
단동위원소 질량
72.02112937

이름 및 식별자

우선 이름
3-Oxetanone
IUPAC
oxetan-3-one
영어명
3-Oxetanone
분자식
C3H4O2
분자량
72.06

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
-0.3
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
5

물리화학적 성질

끓는 점
140 °C · 140 °C
밀도
1.231 · 1.231
인화점
53 °C · 53 °C
굴절률
1.426 · 1.426
저장 조건
-20 °C · -20°C
용해도
테트라히드로푸란과 혼합 가능.

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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%)

규제 정보

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

안전 데이터

wgk
3
ridadr
1993
HS 번호
29329990
risk_code
10-22-37/38-41-43
hazard_code
Xn
safety_code
16-26-36/37/39

화학 및 산업

응용 분야

용도3-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.

일반 설명Product may polymerize over time during storage.

공급사50 곳

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]
추가 설명 · 1건

정의3-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].

관련 반응

361건

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