기본 정보
- CAS
4230-97-1- 표준 SMILES
C=CCOC(=O)CCCCCCC- InChIKey
PZGMUSDNQDCNAG-UHFFFAOYSA-N- 분자식
- C11H20O2
- 평균 분자량
- 184.27 g/mol
- 단동위원소 질량
- 184.14632988
개요
2-Propenyl octanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Allyl octanoate
- IUPAC
- prop-2-enyl octanoate
- 현지명
- 알릴옥타노에이트
- 영어명
- ALLYL CAPRYLATE
- 분자식
- C11H20O2
- 분자량
- 184.28
이름 및 동의어
Allyl octanoate4230-97-1Allyl caprylate2-Propenyl octanoateprop-2-enyl octanoateOctanoic acid, 2-propenyl esterAllyl octylate2-Propenyl octylateOCTANOIC ACID, ALLYL ESTERprop-2-en-1-yl octanoateAllyl n-octanoateFEMA No. 2037
이름 더 보기
알릴옥타노에이트알릴옥타노에이트2-알릴카프릴레이트FEMA 2037AllocohepAids005097Aids-005097Bitter AllyALDEHYDE C-19ALLYL-N-CAPRYLATE
EINECS 224-184-9Octanoic acid, 2-propen-1-yl esterUNII-17ZH17CKME17ZH17CKMENSC 32645BRN 1768774AI3-36007NSC-32645
데이터베이스 식별자
- CAS
4230-97-1- PubChem CID
- 20219
- DTXSID
DTXSID9063370- ChEMBL
CHEMBL2229586- ChEBI
CHEBI:172058- UNII
- 17ZH17CKME
- EC Number
- 224-184-9
- Nikkaji
- J34.612H
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
- 9
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 141
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Allyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.872-0.880
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils
(in ethanol)
Boiling Point
87.00 to 88.00 °C. @ 5.50 mm Hg
222 °C
Refractive Index1.432-1.434
Physical DescriptionColourless to pale yellow oily liquid with a fruity odour and winey undertone
물리화학적 성질
- 녹는점
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 307 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
유해성 정보
Regulatory Information
Chemical: Octanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.7%)
Acute toxicity (ingestion) - category 3
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RH0365000
- 독성
- rat,LD50,oral,570mg/kg (570mg/kg),Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
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 InformationOctanoic acid, 2-propen-1-yl ester: ACTIVE
응용 분야
용도Allyl Caprylate is a synthetic flavoring agent that is a colorless to light yellow liquid and has a fruity odor. It is alkali and mineral acid unstable and should be stored in glass, tin, or resin-lined containers. It is used to give flavors a fruity note and has application in dessert gels, puddings, beverages, and candy at 3–25 ppm.
제조 방법
By esterification of caprylic acid with allyl alcohol in benzene in the presence of naphthalene-β-sulfonic acid.
상·하류 제품 정보
상류 원료
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…