기본 정보
- CAS
126-64-7- 표준 SMILES
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1- InChIKey
BTJXBZZBBNNTOV-UHFFFAOYSA-N- 분자식
- C17H22O2
- 평균 분자량
- 258.35 g/mol
- 단동위원소 질량
- 258.16197994
개요
Linalyl benzoate is a monoterpenoid.
이름 및 식별자
- 우선 이름
- Linalyl benzoate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl benzoate
- 영어명
- LINALYL BENZOATE
- 분자식
- C17H22O2
- 분자량
- 258.36
이름 및 동의어
Linalyl benzoate126-64-7Linalool, benzoateBenzoic acid linalool esterBENZOIC ACID, LINALYL ESTERFEMA No. 26381,6-Octadien-3-ol, 3,7-dimethyl-, benzoate1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate3,7-Dimethyl-1,6-octadien-3-yl benzoateDTXSID20471912ADP7IT9Y3NSC-71926
이름 더 보기
FEMA 2638FEMA 2635LinalylbenzoatLinallyl benzoatebenzoicacid,linalylesterLinalyl benzoate USP/EP/BP6-octadien-3-ol,3,7-dimethyl-benzoate3,7-dimethyl-1,6-octadien-3-ylbenzoate
DTXCID0027191RefChem:799205204-796-23,7-dimethylocta-1,6-dien-3-yl benzoateLinalol benzoate1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoateMFCD00048302
데이터베이스 식별자
- CAS
126-64-7- PubChem CID
- 31353
- DTXSID
DTXSID2047191- ChEMBL
CHEMBL3185292- ChEBI
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 333
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Linalyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.978-0.999
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
263.00 °C. @ 760.00 mm Hg
263 °C
Refractive Index1.505-1.526
Physical Description
Liquid
yellowish to amber liquid with a heavy, floral, balsamic, fruity odour
물리화학적 성질
- 끓는 점
- 213 °C · 213 °C(lit.)
- 밀도
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
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 18.9% (314 of 1660) of reports.
Warning
H319 (81.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1660 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of linalool: Human health tier II assessment
Hazard Classes and CategoriesEye Irrit. 2 (81.1%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3300000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1973).
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate: ACTIVE
응용 분야
개요Linalyl benzoate has a heavy odor reminiscent of genet, bergamc and lily. It may be prepared from linalool and benzoyl chloride the presence of pyridine.
출처Reported found in the essential oils of ylang-ylang and tuberose; also in mushrooms.
제조 방법
생산 방법Linalyl benzoate can be produced: 1) from Linalyl formate plus Methylanthranilate with Sodium Linalool. 2) by esterification of Dehydrolinalool with Benzoic acid e.g. under azeotropic conditions, followed by hydrogenation of the Dehydro-ester. 3) from Linalool sodium with Trichloro acetophenone.
From linalool and benzoyl chloride in the presence of tuberose.
상·하류 제품 정보
상류 원료
공급사22 곳
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