기본 정보
- CAS
141-16-2- 표준 SMILES
CCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
XQPZQXTWYZAXAK-UHFFFAOYSA-N- 분자식
- C14H26O2
- 평균 분자량
- 226.35 g/mol
- 단동위원소 질량
- 226.19328007
개요
Citronellyl butyrate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Citronellyl butyrate
- IUPAC
- 3,7-dimethyloct-6-enyl butanoate
- 영어명
- CITRONELLYL BUTYRATE
- 분자식
- C14H26O2
- 분자량
- 226.35
이름 및 동의어
Citronellyl butyrate141-16-23,7-dimethyloct-6-en-1-yl butanoateButanoic acid, 3,7-dimethyl-6-octen-1-yl esterButanoic acid, 3,7-dimethyl-6-octenyl esterFEMA No. 23123,7-Dimethyl-6-octen-1-yl butyrateButyric acid, 3,7-dimethyl-6-octenyl ester(1)-3,7-Dimethyloct-6-enyl butyrateDTXSID50474056-OCTEN-1-OL, 3,7-DIMETHYL-, BUTYRATEIY68QPD54V
이름 더 보기
FEMA 2312NSC 46147RHODINYL BUTYRATECitronellylbutyratCitronellol butyrateCitronellyl butanoateAcid ester leMongrassNaturalrhodinol,butylated
NSC-46147DTXCID3027405RefChem:577481205-463-4278-467-7Citronellyl n-butyrate3,7-dimethyloct-6-enyl butanoate3,7-dimethyloct-6-en-1-yl butyrate
데이터베이스 식별자
- CAS
141-16-2- PubChem CID
- 8835
- DTXSID
DTXSID5047405- ChEMBL
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 215
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Citronellyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.883
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether, most fixed oils, chloroform; insoluble in water
1 ml in 6 ml 80% alcohol gives clear soln (in ethanol)
Boiling Point
245.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.444-1.448
Physical Descriptioncolourless liquid/strong, fruity-rosy odour
물리화학적 성질
- 녹는점
- -22.4 °C · -22.4°C (estimate)
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 95.7% (1598 of 1669) of all reports.
Not Classified
Aggregated GHS information provided per 1669 reports by companies from 8 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3,7-dimethyl-6-octenyl ester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl butyrate (EC: 205-463-4)
Butanoic acid, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3430000
- 독성
- Both the oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972).
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-03844
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
응용 분야
출처Reported in Ceylon citronella oil, orange juice, tomato, passion fruit and juice.
용도Citronellyl butyrate is used in flavor compositions for imitation Apple, Banana, Cola, Honey, Pineapple, Plum, Prune, and in Rose and various floral types of flavor bases.
제조 방법
By direct esterification of citronellol with butyric acid under azeotropic conditions or by treatment with butyric anhydride (Gildemeister & Hoffman, 1966).
상·하류 제품 정보
상류 원료
공급사
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…