3-Oxetanone
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기본 정보
- CAS
6704-31-0- 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 물성보충 중
- 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
- 형식 전하
- 0
- 복잡도
- 51
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.
- 물리적 상태
- 투명한 액체
- 색상
- 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
화학적 성질
Colorless liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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.
상·하류 제품 정보
하류 제품
추가 설명
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].
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