CAS 16491-36-4 cis-3-Hexenyl butanoate (HCID 5352438)

部分構造検索類似構造を探す

基本情報

CAS: 16491-36-4
標準SMILES: CC/C=C\CCOC(=O)CCC
InChIKey: ZCHOPXVYTWUHDS-WAYWQWQTSA-N
分子式: C10H18O2
平均分子量: 170.25 g/mol
単同位体質量: 170.13067982

概要

Cis-3-hexenyl butyrate is a fatty acid ester.

名称と識別子

優先名称: cis-3-Hexenyl butanoate
IUPAC: [(Z)-hex-3-enyl] butanoate
現地名: (Z)-3-ヘキセン-1-オールブチラート
英語名: cis-3-Hexenyl butyrate
分子式: C10H18O2
分子量: 170.25

名称と別名

cis-3-Hexenyl butyrate16491-36-4(Z)-3-hexenyl butyrate(Z)-Hex-3-enyl butyrate[(Z)-hex-3-enyl] butanoatecis-3-Hexen-1-yl butyratecis-Butyric acid, 3-hexenyl esterFEMA No. 34023-Hexenyl butanoate, cis-Butyric acid, 3-hexenyl ester, (Z)-3-Hexenyl butyrate, (Z)-3-Hexenyl butanoate, (Z)-

名称をさらに表示

ブタン酸(Z)-3-ヘキセニルブタン酸(3Z)-3-ヘキセニル酪酸(Z)-3-ヘキセン-1-イル(Z)-3-ヘキセン-1-オールブチラート(Z)-3-ヘキセニル=ブチラート酪酸(Z)-3-ヘキセニルcis-3-ヘキセニル n－ブチレ-トButanoic acid, 3-hexenyl ester, (Z)-(Z)-3-hexenyl butanoateFEMA 3402HEX-3-ENYL BUTYRATEcis-3-hexenyl buyrate(3Z)-3-Hexenyl butyrateLeaf butyrate

3-Hexenyl butyrate, (3Z)-cis-3-hexenyl butanoateDTXSID6051772O47B839622((Z)-hex-3-enyl) butanoateRefChem:502199DTXCID5030327240-553-7

データベース識別子

物性

構造計算による物性

XLogP: 2.7
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: 7
重原子数: 12
形式電荷: 0
複雑度: 139

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

FragrancesFragrance Ingredient (cis-3-Hexenyl butyrate) -> IFRA transparency List

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

Density0.860-0.899

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

soluble in alcohol, propylene glycol; miscible with most fixed oils; insoluble in water

(in ethanol)

物理化学的性質

沸点: 96 °C20 · 96 °C20 mm Hg(lit.)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 97.4% (1614 of 1657) of all reports.

Not Classified

Aggregated GHS information provided per 1657 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Butanoic acid, 3-hexenyl ester, (Z)-

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, (3Z)-3-hexenyl ester: 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

wgk: 2
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
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

Household ProductsInformation on 3 consumer products that contain Cis-3-Hexenyl Butyrate in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, (3Z)-3-hexen-1-yl ester: ACTIVE

応用分野 · 3 件

用途香料賦香剤、香料分析用。

説明cis-3-Hexenyl butyrate has a green, fruity, somewhat buttery aroma. May be synthesized by esterification of cis-3-hexenol with n-butyric acid under azeotropic conditions.

天然物の起源Reported found in passion fruit, apricot, orange and lemon peel oil, apple, Concord grape, guava, strawberry, tea, plum, plumcot, starfruit, mango, coriander, quince, lovage, nectarine and spineless monkey orange.

調製方法

製造方法By esterification of cis-3-hexenol with n-butyric acid under azeotropic conditions.

(Z)-3-ヘキセン-1-オールブチラート