기본 정보
- CAS
3709-18-0- 표준 SMILES
CC1C(=O)OC(C)(C)OC1=O- InChIKey
KJMCAXYHYPDRAV-UHFFFAOYSA-N- 분자식
- C7H10O4
- 평균 분자량
- 158.15 g/mol
- 단동위원소 질량
- 158.0579088
이름 및 식별자
- 우선 이름
- 2,2,5-Trimethyl-1,3-dioxane-4,6-dione
- IUPAC
- 2,2,5-trimethyl-1,3-dioxane-4,6-dione
- 현지명
- 2,2,5-트리메틸-1,3-디옥산-4,6-디온
- 영어명
- 2,2,5-Trimethyl-1,3-dioxane-4,6-dione
- 분자식
- C7H10O4
- 분자량
- 158.15
이름 및 동의어
2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-0EINECS 223-050-7DTXSID90190585NSC 233870RefChem:440752DTXCID30113076223-050-7Methyl Meldrum's acidMFCD00006637K6BV95MJT81,3-Dioxane-4,6-dione, 2,2,5-trimethyl-
이름 더 보기
2,2,5-트리메틸-1,3-디옥산-4,6-디온CHEMPACIFIC 419801,3-DIOXANE-4,6-DIONE, 2,2,5-TRIMETHYL2,2,5-Trimethyl-1,3-dioxane-4,6-dione C2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione 98%(2S)-2-amino-3-(3-thiophenyl)propanoic acidMethyl MeldruM's acid,2,2,5-TriMethyl-1,3-dioxane-4,6-dione
NSC233870UNII-K6BV95MJT8NSC-233870SCHEMBL1460632,2,5-trimethyl-1,3-dioxan-4,6-dionecycl-Isopropylidene methylmalonateMethylmalonic acid cyclic isopropylidene esterMethyl Meldrum inverted exclamation mark s acid
데이터베이스 식별자
- CAS
3709-18-0- PubChem CID
- 77299
- DTXSID
DTXSID90190585- UNII
- K6BV95MJT8
- EC Number
- 223-050-7
- Nikkaji
- J205.624K
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 186
물리화학적 성질
- 녹는점
- 111 · 111-114 °C(lit.)
- 끓는 점
- 203.22 °C · 203.22°C (rough estimate)
- 밀도
- 1.1229 · 1.1229 (rough estimate)
- 굴절률
- 1.461 · 1.4610 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 13.14 · 13.14±0.40(Predicted)
- 색상
- 흰색에서 황백색까지
- BRN
- 124044 · 124044
- InChI
- 1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
- InChIKey
- KJMCAXYHYPDRAV-UHFFFAOYSA-N
- SMILES
- CC1C(=O)OC(C)(C)OC1=O
화학적 성질
White to slightly pink crystalline powder
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 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 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 2 reports by companies.；There is 1 notification provided by 1 of 2 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
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
안전 데이터
- wgk
- 3
- HS 번호
- 29171990
- safety_code
- 23-24/25
- F 고인화성물질
- 10-21
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2,2,5-Trimethyl-1,3-dioxane-4,6-dione is used as a reagent in the synthesis of 3'',4''-bis-difluoromethoxycinnamoylanthranilate (FT061) which is an orally-active antifibrotic agent that reduces albuminuria in rat models of progressive diabetic nephropathy.
일반 설명X-ray irradiated single crystals of 2,2,5-trimethyl-1,3-dioxane-4,6-dione have been investigated by electron spin resonance (ESR), electron nuclear double resonance (ENDOR) and electron-electron double resonance (ELDOR) spectra.
상·하류 제품 정보
하류 제품
공급사59 곳
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
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