CAS 490-03-9 2-Hydroxypiperitone (HCID 79023)

基本情報

CAS: 490-03-9
標準SMILES: CC1=C(O)C(=O)C(C(C)C)CC1
InChIKey: QSIMLPCPCXVYDD-UHFFFAOYSA-N
分子式: C10H16O2
平均分子量: 168.23 g/mol
単同位体質量: 168.11502975

概要

Diosphenol is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.

名称と識別子

優先名称: 2-Hydroxypiperitone
IUPAC: 2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
現地名: ジオスフェノール
英語名: 2-hydroxy-6-(isopropyl)-3-methylcyclohex-2-en-1-one
分子式: C10H16O2
分子量: 168.23

名称と別名

Diosphenol490-03-92-HydroxypiperitoneBarosma camphorBuchu camphorBuccocamphor1-p-menthen-2-ol-3-one2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-oneUNII-4221SIG7EK4221SIG7EKEINECS 207-704-92-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one

名称をさらに表示

ジオスフェノール2-HYDROXY-PARA-MENTH-1-EN-3-ONE2-hydroxy-6-(isopropyl)-3-methylcyclohex-2-en-1-one2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one2-hydroxy-3-methyl-6-propan-2-yl-cyclohex-2-en-1-one2-Cyclohexen-1-one,2-hydroxy-3-methyl-6-(1-methylethyl)-

2-HYDROXY-P-MENTH-1-EN-3-ONECHEBI:4632FEMA NO. 41431-methyl-4-isopropyl-1-cyclohexen-2-ol-3-one2-Hydroxy-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one2-HYDROXY-6-ISOPROPYL-3-METHYLCYCLOHEX-2-ENONERefChem:258392-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-

データベース識別子

CAS: 490-03-9

物性

構造計算による物性

XLogP: 2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 226

実験および物理化学的性質

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]

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

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Slightly soluble in water

Soluble (in ethanol)

Boiling Point231-233 °C

Physical DescriptionColourless to pale yellow crystals; Minty tea aroma

物理化学的性質

融点: 83 ° · 83°
沸点: 760 · bp760 233° (dec); bp10 109°
比重(密度): 499.2 · d499.2 0.9542
FEMA: 4143 · 4143 | (+/-)-2-HYDROXYPIPERITONE
屈折率: 99.8 · nD99.8 1.4607
酸解離定数(Pka): 9.11 · 9.11±0.40(Predicted)
臭い (Odor): 10 %。ミント · ジプロピレングリコール中10.00%。ミントブチュの葉カシスのつぼみフェノールコーンミントメンソールハーブウッディ

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.

Not Classified

Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

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, 2-hydroxy-3-methyl-6-(1-methylethyl)-: ACTIVE

応用分野 · 2 件

天然物の起源Reported found in buchu leaf and buchu leaf oil (22.3%).

使用Has occasionally found use in flavor compositions, years ago in various toothpaste flavor compositions, but the author believes that the use of Diosphenol in flavors has been practically abandoned. The natural oil, Buchu leaf oil, is still used in various types of Mint flavor, particularly in Europe and South Africa.

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Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]

化合物ノート

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ジオスフェノール