3-メチルシクロペンタン-1-オン

3-Methylcyclopentanone

HCID 15650

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基本情報

CAS: 1757-42-2
標準SMILES: CC1CCC(=O)C1
InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N
分子式: C6H10O
平均分子量: 98.14 g/mol
単同位体質量: 98.07316494

概要

3-methylcyclopentanone is a member of cyclopentanones.

名称と識別子

優先名称: 3-Methylcyclopentanone
IUPAC: 3-methylcyclopentan-1-one
現地名: 3-メチルシクロペンタン-1-オン
英語名: 3-Methylcyclopentanone
分子式: C6H10O
分子量: 98.14

名称と別名

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

名称をさらに表示

3-メチルシクロペンタノン3-メチルシクロペンタン-1-オンDL-3-メチルシクロペンタノンDL‐3‐メチルシクロペンタノン3-メチルシクロペンタノン, 99%DL-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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.8
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 86.2

実験および物理化学的性質

SolventsSolvents -> Ketones (<C12)

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

物理化学的性質

融点: -58 ℃ · -58℃
沸点: 145 °C · 145 °C(lit.)
比重(密度): 0.913 g/mL · 0.913 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.434(lit.)
闪点: 98 °F · 98 °F
貯蔵温度: Flammables area
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
外見: 液体
色: やや黄色く澄んでいる
水溶解度: 溶ける
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)
CAS データベース: 1757 · 1757-42-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · Cyclopentanone, 3-methyl-(1757-42-2)
EPAの化学物質情報: 3 · Cyclopentanone, 3-methyl- (1757-42-2)

化学的性質

化学的特性CLEAR SLIGHTLY YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

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

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10
消防法: 危-4-2-III
safety_code: 16
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

一般的な説明3-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.