Ethyl octanoate (HCID 7799)

名称と識別子

優先名称: Ethyl octanoate
IUPAC: ethyl octanoate
現地名: n-オクタン酸エチル
英語名: Ethyl caprylate
分子式: C10H20O2
分子量: 172.26

名称と別名

ETHYL OCTANOATEEthyl caprylate106-32-1Ethyl n-octanoateOctanoic acid, ethyl esterCaprylic acid ethyl esterEthyl octoateFEMA No. 2449DTXSID805154281C5MOP582NSC-8898DTXCID9030094

名称をさらに表示

n-オクタン酸エチルオクタン酸エチルカプリル酸エチルn-オクタン酸エチルn-カプリル酸エチルエチルカプリラートエチルオクタノエトエチルオクタノエ-トN‐オクタン酸エチルオクタン酸エチル標準品カプリル酸エチルエステルオクタン酸エチル, 99%ｎ-オクタン酸エチルエステルオクタン酸エチルエステル標準品カプリル酸エチル標準品Octanoic acid ethylEtheyl OctanoatFEMA 2449Ethyl carprylateEthyloctanoat

CHEBI:87426RefChem:139025203-385-5octanoic acid ethyl esterEthyl octylateNSC 8898EINECS 203-385-5MFCD00009552

データベース識別子

CAS: 106-32-1
PubChem CID: 7799
DTXSID: DTXSID8051542
ChEMBL: CHEMBL4633100
ChEBI: CHEBI:87426
UNII: 81C5MOP582
EC Number: 203-385-5
Nikkaji: J2.857F

物性

構造計算による物性

XLogP: 3.5
極性表面積: 26.3 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: 8
重原子数: 12
形式電荷: 0
複雑度: 110

実験および物理化学的性質

Density0.865-0.868

Solubility · 3 件

0.0701 mg/mL at 25 °C

Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol

1ml in 4ml 70% ethanol (in ethanol)

Boiling Point · 2 件

206.00 to 208.00 °C. @ 760.00 mm Hg

209 °C

Melting Point-43.1 °C

Refractive Index1.417-1.419

Physical Description · 2 件

Liquid

Colourless liquid with a wine, brandy, fruity floral odour

物理化学的性質

融点: -48 · -48--47 °C (lit.)
沸点: 206 · 206-208 °C (lit.)
比重(密度): 0.867 g/mL · 0.867 g/mL at 20 °C (lit.)
蒸気圧: 0.02 mm · 0.02 mm Hg ( 25 °C)
屈折率: 20 · n20/D 1.417(lit.)
FEMA: 2449 · 2449 | ETHYL OCTANOATE
闪点: 167 °F · 167 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 1 ml/4ml、無色透明 · エタノール：可溶1ml/4ml、無色透明（70％エタノール）
外見: 液体
色: 無色透明
臭い (Odor): 100 %で。フルーティーなワイン · 100.00%で。フルーティーなワインワックスのような甘いアプリコットバナナブランデー洋ナシ
においのタイプ: ワックスっぽい
由来生物: synthetic
爆発限界(explosive limit): 0.7 % · 0.7%(V)
水溶解度: 不溶性
Merck: 14 · 14,3778
JECFA Number: 33 · 33
BRN: 1754470 · 1754470
Henry's Law Constant: 1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
化粧品成分の機能: 香料
InChI: 1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)OCC
LogP: 4.47 at · 4.47 at 22.7℃
CAS データベース: 106 · 106-32-1(CAS DataBase Reference)
NISTの化学物質情報: Octanoic acid, ethyl ester(106-32-1)
EPAの化学物質情報: Ethyl octanoate (106-32-1)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1639 of 1784 companies (only 8.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1784 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1639 of 1784 reports by companies.；There are 2 notifications provided by 145 of 1784 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: Octanoic acid, ethyl ester

Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963

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

Other Safety InformationIMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 3 件

Chemical: Octanoic acid, ethyl ester

Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963

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

安全データ

wgk: 2
tsca: TSCA listed
rtecs: RH0680000
毒性: LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
hs_code: 29159080
risk_code: 38
化審法: (2)-782
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
自然発火温度: 325 °C
Hazard Classifications: Aquatic Chronic 2
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular；Membrane

用途と製造

Household ProductsInformation on 4 consumer products that contain Ethyl Octanoate in the following categories is provided:；• Auto Products；• Inside the Home

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationOctanoic acid, ethyl ester: ACTIVE

応用分野 · 4 件

用途有機合成原料、香料原料。

説明Ethyl caprylate (also known as ethyl octanoate) is a fatty acid ester formed from caprylic acid and ethanol. It is a natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components.

天然物の起源Reported found in apple, apricot, orange juice, grapefruit juice, guava, pineapple, cheddar cheese, other cheeses, butter, beer, cognac, rum, whiskey, cider, grape wines, cocoa, coconut meat, passion fruit, mango, pawpaw and mastic gum leaf oil.

一般的な説明Ethyl octanoate is a powerful odourant found in mead (a traditional drink that contains alcohol).

調製方法

製造方法Usually prepared by esterification of caprylic acid with ethyl alcohol and sulfuric acid as catalyst; also by alcoholysis of coconut oil in the presence of HCl.