6,6-다이메틸-5,7-다이옥사스피로[2.5]옥탄-4,8-다이온

6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione

HCID 79720CAS 5617-70-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)OC(=O)C2(CC2)C(=O)O1
InChIKey: AXJVPXNVESYGDT-UHFFFAOYSA-N
분자식: C8H10O4
평균 분자량: 170.16 g/mol
단동위원소 질량: 170.0579088

이름 및 식별자

우선 이름: 6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione
IUPAC: 6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione
현지명: 6,6-다이메틸-5,7-다이옥사스피로[2.5]옥탄-4,8-다이온
영어명: 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione
분자식: C8H10O4
분자량: 170.16

이름 및 동의어

6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione5617-70-96,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dioneEINECS 227-044-5DTXSID40204702RefChem:103765DTXCID30127193227-044-5MFCD00042796cycl-Isopropylidene cyclopropane-1,1-dicarboxylate5,7-Dioxaspiro[2.5]octane-4,8-dione, 6,6-dimethyl-6,6-dimethyl-5,7-dioxaspiro[2,5]octane-4,8-dione

이름 더 보기

6,6-다이메틸-5,7-다이옥사스피로[2.5]옥탄-4,8-다이온Danishefsky's reagentCYCLOPROPYL MELDRUM'S ACID3,3-Dimethyl-2,4-dioxaspiro[5.2]octane-1,5-dione5,7-Dioxa-6,6-dimethylspiro[2.5]octane-4,8-dione6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione >

6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dionec1334AB01005424-016,6-dimethyl-5,7-dioxaspiro(2,5)octane-4,8-dione6,6-dimethyl-5,7-dioxaspiro[2.5]octane 4,8-dione6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-quinoneZ285921580Cyclopropane-1,1-dicarboxylic acid cycl-isopropylidene ester

데이터베이스 식별자

CAS: 5617-70-9
PubChem CID: 79720
DTXSID: DTXSID40204702
EC Number: 227-044-5
Nikkaji: J225.057H

물성

구조 계산 물성

XLogP: 1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 63 · 63-65 °C(lit.)
끓는 점: 396.8 · 396.8±35.0 °C(Predicted)
밀도: 1.29 · 1.29±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMF: 수용성(lit.)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 1241835 · 1241835
InChI: InChI=1S/C8H10O4/c1-7(2)11-5(9)8(3-4-8)6(10)12-7/h3-4H2,1-2H3
InChIKey: AXJVPXNVESYGDT-UHFFFAOYSA-N
SMILES: C1C2(C(=O)OC(C)(C)OC2=O)C1

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

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 2932209090
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dione is used as a reagent to synthesize Bis-benzimidazoles, compounds that act as inhibitors of Type II Dihydrofolate reductase (an enzyme that is produced by bacteria in response to Trimethoprim [T795615]as a defense mechanism).