1,4-다이옥사스피로[4.5]데칸-8-온

1,4-Dioxaspiro[4.5]decan-8-one

HCID 567415CAS 4746-97-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCC2(CC1)OCCO2
InChIKey: VKRKCBWIVLSRBJ-UHFFFAOYSA-N
분자식: C8H12O3
평균 분자량: 156.18 g/mol
단동위원소 질량: 156.07864424

이름 및 식별자

우선 이름: 1,4-Dioxaspiro[4.5]decan-8-one
IUPAC: 1,4-dioxaspiro[4.5]decan-8-one
현지명: 1,4-다이옥사스피로[4.5]데칸-8-온
영어명: 1,4-Dioxaspiro[4.5]decan-8-one
분자식: C8H12O3
분자량: 156.18

이름 및 동의어

1,4-Dioxaspiro[4.5]decan-8-one4746-97-81,4-Cyclohexanedione monoethylene acetal1,4-Cyclohexanedione monoethylene ketalDTXSID003407911,4-dioxaspiro(4.5)decan-8-oneVKRKCBWIVLSRBJ-UHFFFAOYSA-4,4-(Ethylenedioxy)cyclohexanone1,4-Dioxa-(4,5)spiro-8-decanone1,4-Cyclohexanedione, cyclic 1,2-ethanediyl acetal1,4-dioxaspiro{4.5}decan-8-oneRefChem:73336

이름 더 보기

1,4-다이옥사스피로[4.5]데칸-8-온cyclohexanedione monoethylene ketal1,4-Cyclohexanedione ethylene ketalCyclohexane-1,4-dione monoethylene ketal1 4-dioxiro[4.5]decan-8-one pharmaceutical intermediateKEHK4-Cyclohexanedione Mocyclohexanedione monoacetal4-Dioxaspiro[4.5]decan-8-one

1,4-Dioxaspiro4.5decan-8-oneDTXCID20291872610-352-2InChI=1/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2VKRKCBWIVLSRBJ-UHFFFAOYSA-N1,4-Cyclohexanedione monoethyleneacetalMFCD000102141,4-Cyclohexanedione Monoethyleneketal

데이터베이스 식별자

CAS: 4746-97-8
PubChem CID: 567415
DTXSID: DTXSID00340791
EC Number: 610-352-2
Nikkaji: J121.724K

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 70 · 70-73 °C (lit.)
끓는 점: 112 C · 112C
밀도: 1.0887 · 1.0887 (rough estimate)
굴절률: 1.443 · 1.4430 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름 & 메탄올에 용해됨
물리적 상태: 결정질 분말 또는 결정
색상: 흰색에서 베이지색
BRN: 117631 · 117631
InChI: InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
InChIKey: VKRKCBWIVLSRBJ-UHFFFAOYSA-N
SMILES: O1C2(CCC(=O)CC2)OCC1

화학적 성질

1,4-Dioxaspiro[4.5]decan-8-one is white to beige crystalline powder or crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 22.2% (2 of 9) of reports.

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,4-Dioxaspiro4.5decan-8-one: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
HS 번호: 29110000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36/37/39-26
F 고인화성물질: 8-10-21
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1,4-Dioxaspiro[4.5]decan-8-one is used in the preparation of series of potent analgesic compounds. 1,4-Cyclohexanedione Monoethylene Acetal is also used as a building block in the synthesis of tritium labelled probes for the autoradiography study of the dopamine reuptake complex.