3-Methyl-2-cyclopenten-1-one

HCID 17691CAS 2758-18-1
部分構造検索類似構造を探す

基本情報

標準SMILES
CC1=CC(=O)CC1
InChIKey
CHCCBPDEADMNCI-UHFFFAOYSA-N
分子式
C6H8O
平均分子量
96.13 g/mol
単同位体質量
96.05751488

概要

3-Methyl-2-cyclopenten-1-one is a cyclic ketone.

名称と識別子

優先名称
3-Methyl-2-cyclopenten-1-one
IUPAC
3-methylcyclopent-2-en-1-one
現地名
3-メチル-2-シクロペンテノン
英語名
3-Methyl-2-cyclopentenone
分子式
C6H8O
分子量
96.13

名称と別名

3-METHYL-2-CYCLOPENTEN-1-ONE3-methylcyclopent-2-en-1-one3-Methylcyclopent-2-enone2-Cyclopenten-1-one, 3-methyl-3-Methyl-2-cyclopentenone1-Methyl-1-cyclopenten-3-oneFEMA No. 34356V7RSW7273UNII-6V7RSW7273NUSSOLDTXSID1062629EINECS 220-421-5
名称をさらに表示
3-メチル-2-シクロペンテノン3-メチルシクロペンタ-2-エン-1-オン1-メチルシクロペンテン-3-オン3-メチル-2-シクロペンテン-1-オン1-メチル-1-シクロペンテン-3-オン3‐メチル‐2‐シクロペンテン‐1‐オンMethylcyclopentenone3-METHYL-2-CYCLOPENTENE-1-ONE3-MCP3-Methylcyclopent-2-enon
FEMA 34351-METHYL-1-CYCLOPENTEN-3-ONE [FHFI]RefChem:94731DTXCID6037699CHCCBPDEADMNCI-UHFFFAOYSA-NInChI=1/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H2758-18-1MFCD00001403

データベース識別子

CAS
2758-18-1
PubChem CID
17691
DTXSID
DTXSID1062629
ChEMBL
CHEMBL290007
ChEBI
CHEBI:179528
UNII
6V7RSW7273
EC Number
220-421-5
Nikkaji
J22.870B

物性

構造計算による物性

XLogP
0.5
極性表面積
17.1 Ų
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

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0.975
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

soluble in water; soluble in oil

Miscible at room temperature (in ethanol)

Boiling Point74 °C (15 mm Hg)

物理化学的性質

融点
3 · 3-5 °C (lit.)
沸点
74 °C/15 · 74 °C/15 mmHg (lit.)
比重(密度)
0.98 g/mL · 0.980 g/mL at 20 °C 0.971 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.488(lit.)
FEMA
3435 · 3435 | 1-METHYL-1-CYCLOPENTEN-3-ONE
闪点
150 °F · 150 °F

化学的性質

化学的特性clear light yellow to yellow-brownish liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H227 (20%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Cyclopenten-1-one, 3-methyl-

Regulation (EC) No 1831/2003 (amended)

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

Hazard Classes and CategoriesFlam. Liq. 4 (20%)

安全データ

wgk
3
tsca
TSCA listed
ridadr
1224
hs_code
29142900
risk_code
36/38
化審法
(3)-4463

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Cyclopenten-1-one, 3-methyl-: ACTIVE
応用分野 · 4 件

説明May be prepared by dehydrohalogenation of 2-chloro-l-methylcyclopentan-3-one.

天然物の起源Reported found in roasted onion, cooked pork, black tea, soybean and dried bonito

使用It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals.

一般的な説明3-Methyl-2-cyclopenten-1-one is a component of smoke flavoring.

調製方法

製造方法By dehydrohalogenation of 2-chloro-1-methyl-cyclopentan-3-one.

上流・下流製品情報

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