3-Methyl-2-cyclohexen-1-one (HCID 14511)

概要

3-Methyl-2-cyclohexen-1-one is a cyclic olefin.

名称と識別子

優先名称: 3-Methyl-2-cyclohexen-1-one
IUPAC: 3-methylcyclohex-2-en-1-one
現地名: 3-メチル-2-シクロヘキセン-1-オン
英語名: 3-Methyl-2-cyclohexen-1-one
分子式: C7H10O
分子量: 110.15

名称と別名

3-METHYL-2-CYCLOHEXEN-1-ONE1193-18-63-Methylcyclohex-2-en-1-one3-Methyl-2-cyclohexenoneSeudenone2-Cyclohexen-1-one, 3-methyl-FEMA No. 3360DTXSID8035186NSC-43632786Y352V9XDTXCID6015186MCH CPD

名称をさらに表示

3-メチル-2-シクロヘキセン-1-オン5-メチル-5-シクロヘキセン-1-オンセウデノン1-メチル-1-シクロヘキセン-3-オン1-メチルシクロヘキセン-3-オン3-メチルシクロヘキサ-2-エン-1-オンソイデノン3‐メチル‐2‐シクロヘキセン‐1‐オン3-メチル-2-シクロヘキセノン3-メチル-2-シクロヘキセン-1-オン, 98%MCHL6V BUTJ C13-methyl-2-cyclohexenone-11-Methylcyclohexene-3-one3-methyl-cyclohex-2-enone

RefChem:94730214-769-7MethylcyclohexenoneMFCD000015813-Methyl-2-cyclohexene-1-oneghl.PD_Mitscher_leg0.6993-methyl-cyclohex-2-en-1-oneCaswell No. 561AB

データベース識別子

CAS: 1193-18-6
PubChem CID: 14511
DTXSID: DTXSID8035186
ChEMBL: CHEMBL3139347
ChEBI: CHEBI:88428
UNII: 786Y352V9X
EC Number: 214-769-7
Nikkaji: J109.957D

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: 8
形式電荷: 0
複雑度: 133

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.967-0.972

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

miscible in water

Miscible at room temperature (in ethanol)

Boiling Point199-200 °C

物理化学的性質

融点: -21 °C · -21°C
沸点: 199 · 199-200 °C(lit.)
比重(密度): 0.971 g/mL · 0.971 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.494(lit.)
FEMA: 3360 · 3360 | 3-METHYL-2-CYCLOHEXEN-1-ONE
闪点: 155 °F · 155 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: 液体
色: ごくわずかに黄色から茶色に澄んでいます
比重: 0.971 · 0.971
臭い (Odor): 1 %。ナッツ · ジプロピレングリコール中1.00%。ナッツキャラメルフェノールチェリー
においのタイプ: ナッティ
由来生物: synthetic
水溶解度: 不溶性
JECFA Number: 1107 · 1107
BRN: 1560601 · 1560601
主な用途: フレーバーそして香料
InChI: 1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKey: IITQJMYAYSNIMI-UHFFFAOYSA-N
SMILES: CC1=CC(=O)CCC1
LogP: 1.04 · 1.04
CAS データベース: 1193 · 1193-18-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Cyclohexen-1-one, 3-methyl-(1193-18-6)
EPAの化学物質情報: 3 · 3-Methyl-2-cyclohexen-1-one (1193-18-6)

化学的性質

化学的特性3-Methyl-2-cyclohexen-1-one is a nonaromatic cyclic ketone with a medicinal, phenolic, mild cherry aroma

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 83.7% (236 of 282) of all reports.

Warning

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 282 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

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

Regulation (EC) No 1334/2008 (amended)

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

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

安全データ

F: 10
wgk: 3
tsca: TSCA listed
rtecs: GW7340000
hs_code: 29142990
risk_code: 22-36-20/21/22
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 36/37/39-26-24/25
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Cyclohexen-1-one, 3-methyl-: ACTIVE

応用分野 · 3 件

説明May be prepared by acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-l-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.

天然物の起源Reported found in oil of Mentha pulegium, cocoa, coffee, filbert, sweet corn, dried bonito, katsuobushi, wild rice and clam. Also produced by some animals in vivo

使用3-Methyl-2-cyclohexen-1-one was used in the synthesis of 19-nor-1α, 25-dihydroxyvitamin D(3) derivatives. It was also used in sex pheromone of the Douglas-fir beetle. Used in nut flavor.

調製方法

製造方法By acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-1-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.

上流・下流製品情報

上流原料

下流製品

2-Cyclohexen-1-one, 5-methyl-4-ブロモ-3-メチルフェノール trans-Hexahydro-m-toluidin (1R,3S)-3-methylcyclohexan-1-amine エチレングリコールモノ-m-トリルエーテル 2-メチル-7-オキサビシクロ[4.1.0]ヘプタン 5-オキソヘキサン酸

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3-メチル-2-シクロヘキセン-1-オン

基本情報

概要