3-メチルシクロペンタン-1,2-ジオン

3-Methyl-1,2-cyclopentanedione

HCID 61209CAS 765-70-8
部分構造検索類似構造を探す

基本情報

標準SMILES
CC1CCC(=O)C1=O
InChIKey
OACYKCIZDVVNJL-UHFFFAOYSA-N
分子式
C6H8O2
平均分子量
112.13 g/mol
単同位体質量
112.0524295

概要

3-Methyl-1,2-cyclopentanedione is a cyclic ketone.

名称と識別子

優先名称
3-Methyl-1,2-cyclopentanedione
IUPAC
3-methylcyclopentane-1,2-dione
現地名
3-メチルシクロペンタン-1,2-ジオン
英語名
3-Methyl-1,2-cyclopentanedione
分子式
C6H8O2
分子量
112.13

名称と別名

765-70-83-Methyl-1,2-cyclopentanedione1,2-CYCLOPENTANEDIONE, 3-METHYL-DTXSID3047716DTXCID2027709RefChem:503360Methylcyclopentenolone (diketo2-hydroxy-3-methylcyclopent-2-en-1-one; 3-methylcyclopentane-1,2-dione212-154-83-Methylcyclopentane-1,2-dioneMFCD00001417Methylcyclopentenolone (diketo form)
名称をさらに表示
メチル-シクロペンタノロンメチルシクロペンタノロン3-メチルシクロペンタン-1,2-ジオン3-メチル-1,2-シクロペンタジオン3-メチル-1,2-シクロペンタンジオン3-メチルシクロペンタ-1,2-ジオン1-メチル-2，3-ジオクソ-シクロペンタノン3-メチルシクロペンタン-1,2-ジオン, 98+%3-メチルシクロペンテン-1,2-ジオンMCPMAPLE LACTONE2-HYDROXY-3-METHYL-2-CYCLOPENTEN-1-ONE2-HYDROXY-3-METHYL-2-CYCLOPENTENONE3-Methylcyclopenta-1,2-dione3-Methyl-1,2-cyclopentadione2-Cyclopentanedione,3-methyl-1
EINECS 212-154-8methyl-cyclopentenolone3-Methyl-1.2-cyclopentanedioneFEMA 2700CHEBI:173373AKOS0168439423-Methyl-1,2-cyclopentanedione, 99%Methylcyclopentenolone (natural)

データベース識別子

CAS
765-70-8
PubChem CID
61209
DTXSID
DTXSID3047716
ChEMBL
CHEMBL371371
ChEBI
CHEBI:173373
EC Number
212-154-8
Nikkaji
J193.136I

物性

構造計算による物性

XLogP
0.2
極性表面積
34.1 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatic Ketones, Other
FragrancesFragrance Ingredient (3-Methylcyclopentane-1,2-dione) -> IFRA transparency List
Melting Point106.5 - 107 °C
Physical Description · 2 件

Off-white crystalline powder; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点
104 · 104-108 °C(lit.)
沸点
170.05 °C · 170.05°C (rough estimate)
比重(密度)
1.0795 · 1.0795 (rough estimate)
屈折率
1.455 · 1.4550 (estimate)
FEMA
2700 · 2700 | METHYLCYCLOPENTENOLONE
闪点
100 °C · 100 °C

化学的性質

化学的特性WHITE TO OFF-WHITE POWDER

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 99% (206 of 208) of all reports.

Not Classified

Aggregated GHS information provided per 208 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,2-Cyclopentanedione, 3-methyl-

1,2-Cyclopentanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified

安全データ

wgk
3
tsca
TSCA listed
hs_code
29142900
risk_code
36/37/38-43
化審法
(3)-2406
hazard_code
Xi

化学と産業

用途と製造

UsesA peroxynitrite scavenger isolated from coffee extract. [ChemIDplus] Used as a flavoring agent; [FDA]
Household ProductsInformation on 1 consumer products that contain 3-Methyl-1,2-cyclopentanedione in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information1,2-Cyclopentanedione, 3-methyl-: ACTIVE
応用分野 · 3 件

説明Methylcyclopentenolone has a sweet flavor somewhat similar to licorice.

天然物の起源Reported formed during the dry distillation of wood; found also in the corresponding tar oil; identified in fenugreek. Also reported found in black currants, onion, wheat bread, cured and cooked pork, beer, cocoa, coffee, barley, filbert, almond, sukiyaki, licorice, dried bonito and roasted chicory root

一般的な説明3-Methyl-1,2-cyclopentanedione is present in coffee and is capable of scavenging peroxynitrite. It also has anti-inflammatory effects.

調製方法

製造方法Sublimes and distills at atmospheric pressure with decomposition.

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

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