Ketoisophorone (HCID 62374)

概要

2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a member of cyclohexenones.

名称と識別子

優先名称: Ketoisophorone
IUPAC: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
現地名: 4-ケトイソホロン
英語名: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
分子式: C9H12O2
分子量: 152.19

名称と別名

Ketoisophorone1125-21-92,6,6-Trimethyl-2-cyclohexene-1,4-dione2,6,6-Trimethylcyclohex-2-ene-1,4-dioneketo-Isophorone2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-FEMA No. 3421DTXSID902168572WY3KLB5RDTXCID701685RefChem:83049TMEC-E-D

名称をさらに表示

4-ケトイソホロン3,5,5-トリメチル-2-シクロヘキセン-1,4-ジオンオキソホロン2,6,6-トリメチル-2-シクロヘキセン-1,4-ジオンオキソフォロンケトイソホロン2,2,6-トリメチル-2,3-ジヒドロ-1,4-ベンゾキノン2,6,6-トリメチルシクロヘキサ-2-エン-1,4-ジオン1,5,5-トリメチルシクロヘキセン-3,6-ジオン6-オキソイソホロン4-オキソイソホロン2,6,6-トリメチルシクロヘキス-2-エン-1,4-ジオンFEMA 3421OXOISOPHORONE4-OXOISOPHORON2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)

214-406-24-Oxoisophorone4-KetoisophoroneOxopholoneOxophorone6-Oxoisophorone4-Oxo-alpha-isophorone3,5,5-Trimethyl-2-cyclohexene-1,4-dione

データベース識別子

CAS: 1125-21-9
PubChem CID: 62374
DTXSID: DTXSID9021685
ChEBI: CHEBI:179251
UNII: 72WY3KLB5R
EC Number: 214-406-2
Nikkaji: J94.748B

物性

構造計算による物性

XLogP: 1
極性表面積: 34.1 Å²
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: 11
形式電荷: 0
複雑度: 246

実験および物理化学的性質

FragrancesFragrance Ingredient (2,6,6-Trimethylcyclohex-2-ene-1,4-dione) -> IFRA transparency List

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

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

slightly

Slightly soluble in water

Soluble (in ethanol)

Boiling Point92.00 to 94.00 °C. @ 11.00 mm Hg

Melting Point21 °C

物理化学的性質

融点: 26 · 26-28 °C (lit.)
沸点: 222 °C · 222 °C (lit.) 92-94 °C/11 mmHg (lit.)
比重(密度): 1.03 · 1.03
屈折率: 20 · n20/D 1.491(lit.)
FEMA: 3421 · 3421 | 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE
闪点: 201 °F · 201 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: Liquid
色: 淡黄色～黄色油～低融点
臭い (Odor): 1 %。かび臭い木質の甘いお茶タバコの葉 · ジプロピレングリコール中1.00%。かび臭い木質の甘いお茶タバコの葉
においのタイプ: かび臭い
由来生物: synthetic
JECFA Number: 1857 · 1857
BRN: 2207030 · 2207030
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey: AYJXHIDNNLJQDT-UHFFFAOYSA-N
SMILES: CC1=CC(=O)CC(C)(C)C1=O
LogP: 0.76 · 0.76
CAS データベース: 1125 · 1125-21-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,6,6-Trimethyl-2-cyclohexene-1,4-dione(1125-21-9)
EPAの化学物質情報: 2 · 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- (1125-21-9)

化学的性質

化学的特性clear yellow to orange liquid or low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.4% (54 of 1568) of reports.

Warning

H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1568 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 29-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16629

2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (85.3%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29142900
risk_code: 22-43-36/37/38
化審法: (3)-4529
hazard_code: Xn,Xi
safety_code: 26-36/37-37/39-24/25
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: ACTIVE

応用分野 · 3 件

天然物の起源Reported found among the volatile components in saffron and in cigarette smoke. Also reported found in saffron, cognac, black tea, green tea, microbial fermented tea, lemon balm, cooked shrimp, roasted shrimp, corn oil and lamb’s lettuce.

使用4-Oxoisophorone is one of the major components of saffron (Crocus sativus L.) and also found to be a product of degradation of carotenoids in paprika, tomato and marigold oleoresins.

一般的な説明2,6,6-Trimethyl-2-cyclohexene-1,4-dione is also known as 4-ketoisophorone and is the major component of saffron spice. It is a cyclic olefin and was reported as a product of the thermal degradation of β-carotene in aqueous suspension.