Geranyl isobutyrate

HCID 6086514
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기본 정보

CAS
2345-26-8
표준 SMILES
CC(C)=CCC/C(C)=C/COC(=O)C(C)C
InChIKey
OGJYXQFXLSCKTP-UKTHLTGXSA-N
분자식
C14H24O2
평균 분자량
224.34 g/mol
단동위원소 질량
224.17763001

개요

Geranyl isobutyrate is a monoterpenoid and a carboxylic ester.

이름 및 식별자

우선 이름
Geranyl isobutyrate
IUPAC
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
영어명
GERANYL ISOBUTYRATE
분자식
C14H24O2
분자량
224.34

이름 및 동의어

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-
이름 더 보기
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)

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
4.5
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
7
무거운 원자 수
16

실험 및 물리화학적 성질

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 · 2건

soluble in most organic solvents; insoluble in water

(in ethanol)

Boiling Point240 °C

물리화학적 성질

끓는 점
305.75 °C · 305.75°C (rough estimate)
밀도
0.8997 · 0.8997
증기압
1.07 Pa · 1.07Pa at 25℃
굴절률
1.4576 · 1.4576 (estimate)
FEMA
2513 · 2513 | GERANYL ISOBUTYRATE
색상
무색의 유성 액체.

화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 4건

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

안전 데이터

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

화학 및 산업

용도 및 제조

Use Classification · 3건

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
응용 분야 · 3건

개요Geranyl 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.

출처Reported 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

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

제조 방법

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.

상·하류 제품 정보

공급사81 곳

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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