기본 정보
- CAS
7540-53-6- 표준 SMILES
CCCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
PFOJEJPZUVQHEH-UHFFFAOYSA-N- 분자식
- C15H28O2
- 평균 분자량
- 240.38 g/mol
- 단동위원소 질량
- 240.20893013
개요
Citronellyl pentanoate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Citronellyl valerate
- IUPAC
- 3,7-dimethyloct-6-enyl pentanoate
- 영어명
- CITRONELLYL VALERATE
- 분자식
- C15H28O2
- 분자량
- 240.38
이름 및 동의어
CITRONELLYL VALERATE7540-53-6Citronellyl pentanoate3,7-dimethyloct-6-enyl pentanoatePentanoic acid, 3,7-dimethyl-6-octenyl ester3,7-Dimethyloct-6-enyl valeratePentanoic acid, 3,7-dimethyl-6-octen-1-yl esterFEMA No. 23173,7-dimethyloct-6-en-1-yl pentanoate43TPH8V20BDTXSID00864088RefChem:126600
이름 더 보기
FEMA 2317CITRONELLYL VALERATE 85+%citronellyl valerate USP/EP/BPPentanoicacid,3,7-dimethyl-6-octenylesterValeric acid 3,7-dimethyl-6-octen-1-yl ester
DTXCID90812639231-416-23,7-Dimethyl-6-octen-1-yl valerate3,7-Dimethyl-6-octen-1-yl pentanoateValeric acid, 3,7-dimethyl-6-octen-1-yl esterUNII-43TPH8V20BEINECS 231-416-2AI3-24388
데이터베이스 식별자
- CAS
7540-53-6- PubChem CID
- 61416
- DTXSID
DTXSID00864088- ChEBI
CHEBI:171851- UNII
- 43TPH8V20B
- EC Number
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 227
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
237.00 to 240.00 °C. @ 760.00 mm Hg
237 °C
Refractive Index1.4435
Physical Descriptionliquid/rose, herb, honey-like odour
물리화학적 성질
- 끓는 점
- 237 °C · 237 °C(lit.)
- 밀도
- 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.445(lit.)
- FEMA
- 2317 · 2317 | CITRONELLYL VALERATE
- 인화점
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pentanoic acid, 3,7-dimethyl-6-octenyl ester
Pentanoic 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 - Pentanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-27999
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
응용 분야
출처Reported in the essence of Boronia citriodora.
용도Citronellyl valerate is used in perfume compositions as a modifier with lower esters of Citronellol. Also in support of Benzyl valerate, Linalyl-valerate, etc. in honeylike or tobaccolike notes. It seems to introdua more herbaceous-rosy notes than floral notes.
제조 방법
Citronellyl valerate is produced by direct esterification of Citronellol with n-Valerie acid under azeotropic conditions.
공급사4 곳
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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