기본 정보
- CAS
105-85-1- 표준 SMILES
CC(C)=CCCC(C)CCOC=O- InChIKey
DZNVIZQPWLDQHI-UHFFFAOYSA-N- 분자식
- C11H20O2
- 평균 분자량
- 184.27 g/mol
- 단동위원소 질량
- 184.14632988
개요
Citronellyl formate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Citronellyl formate
- IUPAC
- 3,7-dimethyloct-6-enyl formate
- 현지명
- 포름산시트로넬릴
- 영어명
- CITRONELLYL FORMATE
- 분자식
- C11H20O2
- 분자량
- 184.28
이름 및 동의어
Citronellyl formate105-85-16-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE3,7-dimethyloct-6-enyl formateFEMA No. 2314(1)-3,7-Dimethyloct-6-enyl formateDTXSID10447727B1MY2BRDK6-Octen-1-ol, 3,7-dimethyl-, 1-formateNSC-46117DTXCID9024772RefChem:577485
이름 더 보기
포름산시트로넬릴FEMA 2314NSC 46117Vanillyl formateCitronellylformiatcitronellolformateCitronelyl formateCITROBELLYLFORMATECITRONELLYL FORMATE FCCformicacid,citronellylester
203-338-9300-075-23,7-dimethyloct-6-en-1-yl formateCitronellol formateFormic acid, citronellyl ester3,7-Dimethyl-6-octen-1-yl formateCitronellyl methanoate2,6-Dimethyl-2-octen-8-yl formate
데이터베이스 식별자
- CAS
105-85-1、93919-91-6、93919-93-8- PubChem CID
- 7778
- DTXSID
DTXSID1044772- ChEMBL
CHEMBL3184928
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 157
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
FragrancesFragrance Ingredient (Citronellyl formate) -> IFRA transparency List
LogP3.800
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890-0.903
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; slightly soluble in propylene glycol; insoluble in glycerin, water
1 ml in 3 ml 80% alcohol remains in soln to 10 ml (in ethanol)
Boiling Point
235.00 °C. @ 760.00 mm Hg
235 °C
Refractive Index1.443-1.452
Physical Descriptioncolourless liquid/strong, fruity, floral 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 16.5% (295 of 1783) of reports.
Warning
H315 (82.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1783 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, formate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl formate (EC: 203-338-9)
6-Octen-1-ol, 3,7-dimethyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, formate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (82.1%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3480000
- 독성
- rat,LD50,oral,8400mg/kg (8400mg/kg),Food and Cosmetics Toxicology. Vol. 11, Pg. 1073, 1973.
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 기존화학 물질
- KE-11685
- Hazard Classifications
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Household ProductsInformation on 6 consumer products that contain Citronellyl Formate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information6-Octen-1-ol, 3,7-dimethyl-, 1-formate: ACTIVE
응용 분야
출처Reported present in geranium essential oil and in the oils of Rosa borbonica, Cupressus lusitanica. Reported found in mandarin, satsuma and kumquat peel oil, laurel (Laurus nobilis L.), lovage root, black currant buds, basil and honey.
용도Flavoring.
제조 방법
By direct esterification of citronellol with formic acid.
상·하류 제품 정보
상류 원료
공급사100 곳
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
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