기본 정보
- CAS
109-20-6- 표준 SMILES
CC(C)=CCC/C(C)=C/COC(=O)CC(C)C- InChIKey
SOUKTGNMIRUIQN-NTEUORMPSA-N- 분자식
- C15H26O2
- 평균 분자량
- 238.37 g/mol
- 단동위원소 질량
- 238.19328007
개요
Geranyl 3-methylbutanoate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Geranyl isovalerate
- IUPAC
- [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
- 영어명
- GERANYL ISOVALERATE
- 분자식
- C15H26O2
- 분자량
- 238.37
이름 및 동의어
Geranyl isovalerate109-20-6Geranyl isopentanoateFEMA No. 2518Isovaleric acid geranyl esterGeranyl isovalerate (natural)OPO8694RK3Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoateEINECS 203-655-2trans-3,7-Dimethyl-2,6-octadienyl isopentanoateAI3-36015
이름 더 보기
FEMA 25183,7GeranylisovaleratGerny isovalerateGeranyl isovarerateGERANYLISOVALERIANATGeranyl IsovaleranteIsovaleric acid geranyl
Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-GERANYL ISOVALERATE [FCC]2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, ISOVALERATE, (E)-DTXSID10883184GERANYL ISOVALERATE [FHFI]3,7-Dimethyl-2,6-octadienyl isovalerate, (E)-Butyric acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-3,7-Dimethyl-2,6-octadien-1-yl isovalerate, trans-
데이터베이스 식별자
- CAS
109-20-6- PubChem CID
- 5362830
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 281
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Geranyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.878-0.899
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; insoluble in water
(in ethanol)
Boiling Point279 °C
Refractive Index1.454-1.470
Physical Descriptioncolourless to pale yellow liquid/rose odour
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (308 of 308) of all reports.
Not Classified
Aggregated GHS information provided per 308 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-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
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5927700
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1975).
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
응용 분야
개요Geranyl isovalerate has a rose odor with an apple-pineapple undertone and a sweet apple taste.
출처Reported found in Eucalyptus citriodora Hook, kumquat peel oil, lovage root and lovage leaf
용도Geranyl Isovalerate is a synthetic flavoring agent that is a moderately stable, light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in fruit flavors such as apple or pear with applications in beverages, ice cream, candy, and baked goods at 4–11 ppm.
제조 방법
By direct esterification of geraniol with isovaleric acid under azeotropic conditions (Arctander, 1969).
상·하류 제품 정보
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