테트라메틸-1,3-사이클로부탄디온

2,2,4,4-Tetramethyl-1,3-cyclobutanedione

HCID 13617CAS 933-52-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)C(=O)C(C)(C)C1=O
InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N
분자식: C8H12O2
평균 분자량: 140.18 g/mol
단동위원소 질량: 140.08372962

이름 및 식별자

우선 이름: 2,2,4,4-Tetramethyl-1,3-cyclobutanedione
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-dione
현지명: 테트라메틸-1,3-사이클로부탄디온
영어명: TETRAMETHYL-1,3-CYCLOBUTANEDIONE
분자식: C8H12O2
분자량: 140.18

이름 및 동의어

933-52-8Tetramethylcyclobutane-1,3-dione2,2,4,4-tetramethylcyclobutane-1,3-dione1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIONETetramethylcyclobuta-1,3-dione1,1,3,3-TetramethylcyclobutanedioneNSC 72172HSDB 5522RT4AQ22KS4EINECS 213-269-6NSC 46472

이름 더 보기

테트라메틸-1,3-사이클로부탄디온C8H12O2Dimethylkene dimerRARECHEM AQ C4 0041TIMTEC-BB SBB008408DIMETHYL KETENE DIMERTetramethylcyclobutenedione[Precursor to DiMethyl Ketene]

DTXSID4044745AI3-15918NSC-46472NSC-72172DTXCID2024745RefChem:440690Tetramethylcyclobuta1,3dioneTetramethyl1,3cyclobutanedione

데이터베이스 식별자

CAS: 933-52-8
PubChem CID: 13617
DTXSID: DTXSID4044745
ChEMBL: CHEMBL3183999
UNII: RT4AQ22KS4
EC Number: 213-269-6
Nikkaji: J33.998I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 167

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite crystalline solid; [MSDSonline]

물리화학적 성질

녹는점: 114 · 114-116 °C(lit.)
끓는 점: 95 · 95-159 °C750 mm Hg(lit.)
밀도: 1.0373 · 1.0373 (rough estimate)
굴절률: 1.458 · 1.4580 (estimate)
인화점: 120 · 120-122°C/150mm
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름에 용해됩니다.
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3
InChIKey: RGCDVHNITQEYPO-UHFFFAOYSA-N
SMILES: C1(=O)C(C)(C)C(=O)C1(C)C
EPA: 1 · 1,3-Cyclobutanedione, 2,2,4,4-tetramethyl- (933-52-8)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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]

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.

유해성 정보

Regulatory InformationChemical: 1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-

Hazards SummaryA tumorigen; [RTECS] May cause irritation; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

독성 정보

Non-Human Toxicity ExcerptsAMONG 13 LOW MOLECULAR WEIGHT COMPOUNDS TESTED FOR CARCINOGENIC ACTIVITY BY LIFETIME SC INJECTION IN ICR/HA SWISS MICE, 2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIONE, CAUSED LOW INCIDENCES OF TUMORS AT THE INJECTION SITE.

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: GU1775000
HS 번호: 2914290090
safety_code: 24/25
기존화학 물질: KE-33571
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 933-52-8(Hazardous Substances Data)

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Cyclobutanedione, 2,2,4,4-tetramethyl-: ACTIVE

응용 분야

용도Tetramethyl-1,3-cyclobutanedione is used as a chemical for life science research. It is also used to make other chemical, as well as an chemical and organic intermediate.