3,3-디메틸시클로헥사논

Cyclohexanone, 3,3-dimethyl-

HCID 76322CAS 2979-19-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)CCCC(=O)C1
InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N
분자식: C8H14O
평균 분자량: 126.2 g/mol
단동위원소 질량: 126.10446507

이름 및 식별자

우선 이름: Cyclohexanone, 3,3-dimethyl-
IUPAC: 3,3-dimethylcyclohexan-1-one
현지명: 3,3-디메틸시클로헥사논
영어명: 3,3-Dimethylcyclohexanone
분자식: C8H14O
분자량: 126.2

이름 및 동의어

3,3-Dimethylcyclohexanone2979-19-3Cyclohexanone, 3,3-dimethyl-DTXSID6062753EC 628-905-1RefChem:580731DTXCID7038072628-905-13,3-dimethylcyclohexan-1-one3,3-Dimethylcyclohexane-1-oneMFCD000401783,3-Dimethyl-cyclohexanone

이름 더 보기

3,3-디메틸시클로헥사논P1203,3-dimethylcyclohexanoe3,3-Dimethylcyclohexanone>Cyclohexanone, 3,3-dimethyl-3,3-DiMethylcyclohexanone 90%3,3-Dimethyl Cyclohexanone (DMCH)

A6PJL95QHUSCHEMBL8749SCHEMBL27957orb29399723,3-dimethyl-cyclohexan-1-oneSCHEMBL11566187SCHEMBL29103266ZVJQBBYAVPAFLX-UHFFFAOYSA-

데이터베이스 식별자

CAS: 2979-19-3
PubChem CID: 76322
DTXSID: DTXSID6062753
UNII: A6PJL95QHU
EC Number: 628-905-1
Nikkaji: J421.648B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 125

물리화학적 성질

녹는점: 9.25 °C · 9.25°C (estimate)
끓는 점: 174 · 174-175 °C (lit.)
밀도: 0.909 g/mL · 0.909 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.449(lit.)
인화점: 175 °C · 175°C
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 투명한 액체
색상: 무색~연황색
수용성: 물에 불용성.
InChI: InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(C)(C)C1
EPA: 3 · Cyclohexanone, 3,3-dimethyl- (2979-19-3)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26518

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
HS 번호: 29142990
risk_code: 41-36-10
hazard_code: Xi
safety_code: 26-38
포장분류: III
위험 등급: 3
Hazard Classifications: Eye Dam. 1Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationCyclohexanone, 3,3-dimethyl-: ACTIVE

응용 분야

용도An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.