1-オクタノールオクタノアート

Octyl caprylate

HCID 61294
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基本情報

CAS
2306-88-9
標準SMILES
CCCCCCCCOC(=O)CCCCCCC
InChIKey
DJNTZVRUYMHBTD-UHFFFAOYSA-N
分子式
C16H32O2
平均分子量
256.42 g/mol
単同位体質量
256.24023026

概要

Octyl octanoate is a carboxylic ester.

名称と識別子

優先名称
Octyl caprylate
IUPAC
octyl octanoate
現地名
1-オクタノールオクタノアート
英語名
FEMA 2811
分子式
C16H32O2
分子量
256.42

名称と別名

Octyl octanoateOctyl caprylate2306-88-9Octanoic acid, octyl estern-Octyl caprylateFEMA No. 2811MM00XO86JQDTXSID3062318RefChem:167890DTXCID7036799218-980-5Octyl octylate
名称をさらに表示
1-オクタノールオクタノアートカプリル酸オクチルオクタン酸オクチルオクチルオクタノエ-トオクチル＝オクタノアートエチルヘキサン酸エチルヘキシルオクチル オクタノアートカプリル酸カプリリルOctyloctanoatn-Octyloctanoate1-Octanol octanoateOCTYL OCTANOATE 98+%octanoicacidoctylesterOctanoicacid,octylester
caprylyl caprylateFema 2811UNII-MM00XO86JQOCTANOIC ACID OCTYL ESTEREINECS 218-980-5NSC 23957AI3-31017EC 218-980-5

データベース識別子

CAS
2306-88-9
PubChem CID
61294
DTXSID
DTXSID3062318
ChEBI
CHEBI:174371
UNII
MM00XO86JQ
EC Number
218-980-5
Nikkaji
J115.088J

物性

構造計算による物性

XLogP
6.5
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
14
重原子数
18

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
CosmeticsCosmetic ingredients (Caprylyl Caprylate) -> CIR (Cosmetic Ingredient Review)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8554
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
18 °C · −18 °C(lit.)
沸点
307 °C · 307 °C(lit.)
比重(密度)
0.859 g/mL · 0.859 g/mL at 25 °C(lit.)
蒸気圧
0.015 Pa · 0.015Pa at 20℃
FEMA
2811 · 2811 | OCTYL OCTANOATE
屈折率
20 · n20/D 1.435(lit.)

化学的性質

化学的特性Octyl octanate has a faint, fatty odor reminiscent of green tea and an oily, fruity, sweet, mildly green taste.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (203 of 203) of all reports.

Not Classified

Aggregated GHS information provided per 203 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Octanoic acid, octyl ester

REACH registered substance: Octyl octanoate (EC: 218-980-5)

Octanoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard

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

毒性情報

Toxicity Summary · 2 件

The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.

Safe for use in cosmetics, with qualifications

安全データ

wgk
-
tsca
TSCA listed
ストレージクラス
10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

UsesCIR ingredient: Caprylyl Caprylate
Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationOctanoic acid, octyl ester: ACTIVE
応用分野 · 2 件

説明Octyl octanoate has a faint, fatty odor reminiscent of green tea with an oily, fruity, sweet, mildly green taste. May be prepared by esterification of octanoic acid with octyl alcohol in the presence of HCl catalyst; or by passing vapors of octanoic acid and hydrogen over a copper chromium oxide catalyst at high temperature (320°C).

使用FEMA 2811 finds limited use in flavor compositions, mainly in Citrus complexes, Cherry, Grape, Pineapple, Plum and other fruit imitation flavors. The concentration is normally about 0.5 to 2 ppm in the finished product.

調製方法

製造方法By esterification of octanoic acid with octyl alcohol in the presence of HCl catalyst; or by passing vapors of octanoic acid and hydrogen over a copper chromium oxide catalyst at high temperature (320°C).

上流・下流製品情報

サプライヤー44 社

合肥翰刚医药科技有限公司+8618062405514 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
Syntechem Co.,Ltd[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

補足説明

定義本品は、2-エチルヘキサン酸と2-エチルヘキサノールのエステルであり、次の化学式で表される。

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