CAS 57280-22-5 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane (HCID 11094747)

기본 정보

CAS: 57280-22-5
표준 SMILES: CC1(C)OCC2OC2CO1
InChIKey: GEKNCWQQNMEIMS-UHFFFAOYSA-N
분자식: C7H12O3
평균 분자량: 144.17 g/mol
단동위원소 질량: 144.07864424

이름 및 식별자

우선 이름: 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
IUPAC: 4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
현지명: 4,4-디메틸-3,5,8-트리옥사빅-시클로[5,1,0]옥탄
영어명: 4,4-Dimethyl-3,5,8-trioxabic-yclo[5,1,0]Octane
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane57280-22-5EC 421-750-94,4-Dimethyl-3,5,8-trioxabicyclo(5.1.0)octaneDTXSID10972789RefChem:96364DTXCID701400254421-750-9629-743-4MFCD166211624,4-Dimethyl-3,5,8-trioxabic-yclo[5,1,0]Octane4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane

이름 더 보기

4,4-디메틸-3,5,8-트리옥사빅-시클로[5,1,0]옥탄Trioxabicyclooctane0]Octane4-Dimethyl-38-trioxabic-yclo[54,4-dimethyl-3,5,8-Gadobutrol Side ChainGadobutrol Impurity 49Gadobutol epoxy side chain4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.]octane

CS1776AKOS016007973SB40516SY053244CS-0043326EN300-136272AMY5474BCP17091

데이터베이스 식별자

CAS: 57280-22-5
PubChem CID: 11094747
DTXSID: DTXSID10972789
EC Number: 421-750-9、629-743-4
Nikkaji: J718.806D

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 31 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 130

물리화학적 성질

끓는 점: 179 ℃ · 179℃
밀도: 1.071 · 1.071
굴절률: 1.456 to · 1.4560 to 1.4600
인화점: 56 ℃ · 56℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
InChI: InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
InChIKey: GEKNCWQQNMEIMS-UHFFFAOYSA-N
SMILES: C12C(O1)COC(C)(C)OC2

화학적 성질

Clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34338

Hazard Classes and Categories · 4건

Skin Sens. 1 (100%)

Eye irritation - category 2

Eye Irrit. 2

안전 데이터

HS 번호: 29329990
risk_code: 36-43
hazard_code: Xi
safety_code: 26-36/37-24/25

화학 및 산업

응용 분야 · 1건

용도4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane is used in the CO2-mediated formation of chiral carbamates from meso-epoxides via polycarbonate intermediates and amine nucleophiles, which opens up a wide a wide range of CO2-based carbamate scaffolds with excellent yields and 99% enantiomeric excess.