イソ酪酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル]

Geranyl isobutyrate

HCID 6086514
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基本情報

CAS
2345-26-8
標準SMILES
CC(C)=CCC/C(C)=C/COC(=O)C(C)C
InChIKey
OGJYXQFXLSCKTP-UKTHLTGXSA-N
分子式
C14H24O2
平均分子量
224.34 g/mol
単同位体質量
224.17763001

概要

Geranyl isobutyrate is a monoterpenoid and a carboxylic ester.

名称と識別子

優先名称
Geranyl isobutyrate
IUPAC
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
現地名
イソ酪酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル]
英語名
GERANYL ISOBUTYRATE
分子式
C14H24O2
分子量
224.34

名称と別名

Geranyl isobutyrate2345-26-8geranyl isobutanoateFEMA No. 2513Geraniol isobutyratePropanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterGeranyl isobutyrate (natural)[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoateEINECS 219-062-7AI3-32667Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-
名称をさらに表示
イソ酪酸ゲラニルゲラニオールイソブチラートゲラニルイソブチラートイソ酪酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル](E)-3,7-ジメチル-2,6-オクタジエン-1-オールイソブチラート2-メチルプロピオン酸=(E)-3,7-ジメチル-2,6-オクタジエニルイソ酪酸(E)-3,7-ジメチル-2,6-オクタジエニルゲラニルイソブチレ-トFEMA 2513geranyl 2-methylpropanoateGeranylisobutyratIsobutyric acid geranylSacubitril Impurity 102Geranyl isobutyrate(kosher)GERANYL ISOBUTYRATE, NATURAL
3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-P6D2F729073,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-GERANYL ISOBUTYRATE [FHFI]Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)

データベース識別子

CAS
2345-26-8
PubChem CID
6086514
DTXSID
DTXSID8051889
ChEBI
CHEBI:145741
UNII
P6D2F72907
EC Number
219-062-7
Nikkaji
J183.047C、J35.370A

物性

構造計算による物性

XLogP
4.5
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
7
重原子数
16

実験および物理化学的性質

FragrancesFragrance Ingredient (Geranyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.885-0.893 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

soluble in most organic solvents; insoluble in water

(in ethanol)

Boiling Point240 °C

物理化学的性質

沸点
305.75 °C · 305.75°C (rough estimate)
比重(密度)
0.8997 · 0.8997
蒸気圧
1.07 Pa · 1.07Pa at 25℃
屈折率
1.4576 · 1.4576 (estimate)
FEMA
2513 · 2513 | GERANYL ISOBUTYRATE
色
無色の油状液体。

化学的性質

化学的特性Geranyl Isobutyrate is a liquid with a fruity rose odor. It is used in floral perfume compositions and in fruit flavors.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 95.4% (1540 of 1614) of all reports.

Not Classified

Aggregated GHS information provided per 1614 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-

Regulation (EC) No 1831/2003 (amended)

Status: Cease Manufacture Update: 26-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19197

Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
Hazard Classes and CategoriesNot Classified

安全データ

tsca
TSCA listed
毒性
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).

化学と産業

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPropanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
応用分野 · 3 件

説明Geranyl isobutyrate has a light rose odor and a sweet, apricot-like taste. It is synthesized by heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.

天然物の起源Reported found in the essential oils of Japanese hops and valerian, and in guava, carrot, thymus, hop oil, beer, sake, hybrid passion fruit juice and Spanish sage

使用Geranyl isobutyrate is used in Ambre bases, Chypre, Fougere, Lavender, Geranium, Cassie, Rose, etc. It blends particularly well with materials of balsamic odor type.

調製方法

製造方法By heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.

上流・下流製品情報

サプライヤー81 社

南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]

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