CAS 1003-83-4 4,7-Dihydro-2,2-dimethyl-1,3-dioxepin (HCID 392707)

기본 정보

CAS: 1003-83-4
표준 SMILES: CC1(C)OCC=CCO1
InChIKey: ATZGUXPLGMKHOR-UHFFFAOYSA-N
분자식: C7H12O2
평균 분자량: 128.17 g/mol
단동위원소 질량: 128.08372962

이름 및 식별자

우선 이름: 4,7-Dihydro-2,2-dimethyl-1,3-dioxepin
IUPAC: 2,2-dimethyl-4,7-dihydro-1,3-dioxepine
현지명: 4,7-디하이드로-2,2-디메틸-1,3-디옥세핀
영어명: 2,2-Dimethyl-1,3-dioxacyclohept-5-ene
분자식: C7H12O2
분자량: 128.17

이름 및 동의어

2,2-Dimethyl-4,7-dihydro-1,3-dioxepine1003-83-44,7-dihydro-2,2-dimethyl-1,3-dioxepin2,2-Dimethyl-1,3-dioxacyclohept-5-eneDTXSID50905334RefChem:508243DTXCID901768121445-850-7600-086-51,3-Dioxepin, 4,7-dihydro-2,2-dimethyl-MFCD220541222,2-dimethyl-4,7-dihydro-1,3-dioxepin

이름 더 보기

4,7-디하이드로-2,2-디메틸-1,3-디옥세핀NSC 693424Gadobutrol Impurity 292,2-Dimethyl-4,7-dihydro-2H-[1,3]dioxepin

Gadobutrol Impurity 17UNII-VBZ3ZAK4EJVBZ3ZAK4EJ2,2-dimethyl-4,7-dihydro-2H-1,3-dioxepineNSC693424NSC-693424AC-318034,7-Dihydro-2,2-dimethyl-1,3-dioxepine

데이터베이스 식별자

CAS: 1003-83-4
PubChem CID: 392707
DTXSID: DTXSID50905334
ChEMBL: CHEMBL1988738
UNII: VBZ3ZAK4EJ
EC Number: 445-850-7、600-086-5
Nikkaji: J1.340.224H

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 18.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 104

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 147 °C · 147°C(lit.)
굴절률: 1.445 to · 1.4450 to 1.4490
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 무색 액체
색상: 무색 내지 거의 무색

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

유해성 정보

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4171

Hazard Classes and Categories · 2건

Flam. Liq. 3 (100%)

안전 데이터

HS 번호: 2932990090

화학 및 산업

응용 분야

용도4,7-Dihydro-2,2-dimethyl-1,3-dioxepin is an intermediate in the synthesis of Calcobutrol (C145700), a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI).