3-메틸사이클로펜타논

3-Methylcyclopentanone

HCID 15650

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1757-42-2
표준 SMILES: CC1CCC(=O)C1
InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N
분자식: C6H10O
평균 분자량: 98.14 g/mol
단동위원소 질량: 98.07316494

개요

3-methylcyclopentanone is a member of cyclopentanones.

이름 및 식별자

우선 이름: 3-Methylcyclopentanone
IUPAC: 3-methylcyclopentan-1-one
현지명: 3-메틸사이클로펜타논
영어명: 3-Methylcyclopentanone
분자식: C6H10O
분자량: 98.14

이름 및 동의어

3-METHYLCYCLOPENTANONE1757-42-23-methylcyclopentan-1-oneDTXSID201023930RefChem:94874DTXCID701412475Cyclopentanone, 3-methyl-DL-3-Methylcyclopentanone3-Methyl-1-cyclopentanoneMFCD000014163-Methylcyclopentanone, (+/-)-(+/-)-3-methylcyclopentanone

이름 더 보기

3-메틸사이클로펜타논DL-3-MetUNII:N603804P523-MethylcyclopentaCyclopentanone,3-methyl-1-Methyl-3-cyclopentanone3-Methylcyclopentanone 99%

NSC-25212N603804P52Cyclopentanone, 3-methyl-, (R)-UNII-N603804P52(+/-)-3-Methylcyclopentanone; 1-Methyl-3-cyclopentanone; 3-Methyl-1-cyclopentanone; 3-Methylcyclopentanone; NSC 25212EINECS 217-148-9NSC 252123-methyl cyclopentanone

데이터베이스 식별자

CAS: 1757-42-2
PubChem CID: 15650
DTXSID: DTXSID201023930
ChEBI: CHEBI:195512
UNII: N603804P52
EC Number: 217-148-9
Nikkaji: J121.790I

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 86.2

실험 및 물리화학적 성질

SolventsSolvents -> Ketones (<C12)

Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: -58 ℃ · -58℃
끓는 점: 145 °C · 145 °C(lit.)
밀도: 0.913 g/mL · 0.913 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.434(lit.)
인화점: 98 °F · 98 °F
저장 조건: Flammables area
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 액체
색상: 약간 노란색으로 맑음
수용성: 녹는
BRN: 1305074 · 1305074
InChI: 1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N
SMILES: CC1CCC(=O)C1
LogP: 0.69 · 0.690 (est)
NIST: 3 · Cyclopentanone, 3-methyl-(1757-42-2)
EPA: 3 · Cyclopentanone, 3-methyl- (1757-42-2)

화학적 성질

CLEAR SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

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

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Cyclopentanone.

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

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk: 3
ridadr: UN 1224 3/PG 3
HS 번호: 29142900
risk_code: 10
safety_code: 16
포장분류: III
위험 등급: 3
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

일반 설명3-Methylcyclopentanone is a monocyclic ketone and its optical rotatory dispersion has been studied under isolated and solvated conditions to explore the role of ring size/morphology. The vibrationally resolved electronic circular dichroism (ECD) spectra of (R)-(+)-3-methylcyclopentanone in gas phase was evaluated by density functional theory.