ノナン酸エチル

Ethyl Nonanoate

HCID 31251
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基本情報

CAS
123-29-5
標準SMILES
CCCCCCCCC(=O)OCC
InChIKey
BYEVBITUADOIGY-UHFFFAOYSA-N
分子式
C11H22O2
平均分子量
186.29 g/mol
単同位体質量
186.16197994

概要

Ethyl nonanoate is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It is functionally related to a nonanoic acid.

名称と識別子

優先名称
Ethyl Nonanoate
IUPAC
ethyl nonanoate
現地名
ノナン酸エチル
英語名
Ethyl nonanoate
分子式
C11H22O2
分子量
186.29

名称と別名

ETHYL NONANOATE123-29-5Ethyl pelargonateNonanoic acid, ethyl esterWine etherPelargonic Acid Ethyl EsterFEMA No. 2447DTXSID1047651KSH683S98JNSC-8901DTXCID9027651CHEBI:87501
名称をさらに表示
ノナン酸エチルワインエーテルエチルペラルゴナートペラルゴン酸エチルノニル酸エチルエチルノナノエ-トエチル＝ノナノアートノナン酸エチルエステル標準品ノナン酸エチル, 97%Nonanoic acid-ethyl ester standardFEMA 2447wineetherETHYL NONATEEthylnonanoatEthyl nonoate
RefChem:139019204-615-7Nonanoic acid ethyl esterEthyl nonylateEthyl n-nonanoateNonanoic acid-ethyl esterMFCD00009570Ethyl nonanoate (natural)

データベース識別子

CAS
123-29-5
PubChem CID
31251
DTXSID
DTXSID1047651
ChEMBL
CHEMBL3187336
ChEBI
CHEBI:87501
UNII
KSH683S98J
EC Number
204-615-7
Nikkaji
J5.539E

物性

構造計算による物性

XLogP
4
極性表面積
26.3 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
9
重原子数
13

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Cosmetics · 2 件

Cosmetic ingredients (Ethyl Pelargonate) -> CIR (Cosmetic Ingredient Review)

Emollient

SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Ethyl nonanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.867

物理化学的性質

融点
-44 °C · -44°C
沸点
119 °C/23 · 119 °C/23 mmHg (lit.)
比重(密度)
0.866 g/mL · 0.866 g/mL at 25 °C (lit.)
蒸気圧
0.08 mm · 0.08 mm Hg ( 25 °C)
屈折率
20 · n20/D 1.422(lit.)
FEMA
2447 · 2447 | ETHYL NONANOATE

化学的性質

化学的特性Ethyl nonanoate has a slightly fatty, oily, nutty, fruity, odor reminiscent of cognac with a rosy-fruity note.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 97.4% (1636 of 1680) of all reports.

Not Classified

Aggregated GHS information provided per 1680 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Nonanoic acid, ethyl ester

Ethyl nonanoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Nonanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

毒性情報

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

安全データ

wgk
2
tsca
TSCA listed
rtecs
RA6845000
毒性
LD50 orally in rats: >43,000 mg/kg (Jenner)
hs_code
29159080
risk_code
36/37/38-R36/37/38

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

UsesCIR ingredient: Ethyl Pelargonate
Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Emollient

General Manufacturing InformationNonanoic acid, ethyl ester: ACTIVE
応用分野 · 4 件

用途香料・香辛料

天然物の起源Reported found in pineapple, banana, plum, apple, Parmesan cheese, milk, beer, cognac, rum, whiskey, grape wines, plum and pear brandy, wheaten bread, beef and corn oil, grape, plum and elderberry.

使用Ethyl Nonanoate is a synthetic flavoring agent that is a stable, col- orless liquid of fruit cognac odor. it is practically insoluble in water and is miscible with alcohol and propylene glycol. it should be stored in glass or tin containers. it is used in flavors such as apple, pear, and cognac with applications in beverages, ice cream, candy, and alcohol beverages at 4–20 ppm.

一般的な説明Ethyl nonanoate is separated and quantified from cachaca, rum and whisky by direct injection gas chromatography spectrometry. It is used as the internal standard to monitor the solid-phase micro-extraction fibre extraction integrity and efficiency.

調製方法

製造方法By distillation of pelargonic acid and ethyl alcohol in toluene in the presence of small amounts of muriatic acid (HCl); also by hydrogenation of oenanthylidene acetate in the presence of Ni at 180°C.

上流・下流製品情報

サプライヤー100 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海毕合生物化学技术有限公司13816464724 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]

補足説明

定義ChEBI: A fatty acid ethyl ester of nonanoic acid.

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