기본 정보
- CAS
10032-02-7- 표준 SMILES
CCCCCC(=O)OC/C=C(\C)CCC=C(C)C- InChIKey
ARVSCQUZFFSNKF-NTCAYCPXSA-N- 분자식
- C16H28O2
- 평균 분자량
- 252.39 g/mol
- 단동위원소 질량
- 252.20893014
개요
(E)-3,7-Dimethyl-2,6-octadienyl hexanoate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Geranyl hexanoate
- IUPAC
- [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
- 영어명
- GERANYL CAPROATE
- 분자식
- C16H28O2
- 분자량
- 252.39
이름 및 동의어
Geranyl caproateGeranyl hexanoate10032-02-7[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoateNeryl caproateFEMA No. 2515Geranyl hexanoate (natural)Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterEINECS 233-102-07YL4OO10LSHexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
이름 더 보기
FEMA 2515Geranyl capronateGeranylhexanoatgeranylhexanoateGERANYL N-CAPROATEGeranyl n-hexanoateHexanoic acid geranyl
2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, HEXANOATE, (E)-(E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoateAI3-36014GERANIOL CAPROATEGERANIOL HEXANOATEEINECS 269-718-13,7-Dimethyl-2,6-octadienyl hexanoate, (E)-Hexanoic acid, 3,7-dimethylocta-2,6-dien-1-yl ester, (E)-
데이터베이스 식별자
- CAS
10032-02-7、68310-59-8- PubChem CID
- 5365992
- DTXSID
DTXSID20881398
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 283
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Geranyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point240 °C
Refractive Index1.45
Physical Descriptioncolourless liquid with a rose-geranium, pineapple, banana odour
물리화학적 성질
- 끓는 점
- 335.57 °C · 335.57°C (rough estimate)
- 밀도
- 0.892 g/mL · 0.892 g/mL at 25 °C
- 굴절률
- 20 · n20/D1.462
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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, (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
- RG5926000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
- 기존화학 물질
- KE-19799
- 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester: INACTIVE
응용 분야
개요Geranyl hexanoate has a rose-geranium odor with a strong undertone reminiscent of pineapple and banana.
출처Reported found in the essential oil of palmarosa and in the leaves of Phebalium dentatum Also reported found in pawpaw, purple passion fruit, kumquat peel oil and babaco fruit (Carica pentagona Heilborn)
용도Occasionally used in perfume compositions for variations in the heavier, sweet-exotic floral fragrance types such as Ylang Ylang, Ginger Lily and Wistaria, and also in Magnolia, Peony, Freesia, etc. in more modest amounts.
제조 방법
By an exchange reaction between methyl caproate and geraniol in the presence of a catalyst or sodium methylate.
상·하류 제품 정보
상류 원료
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