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Allyl caproate

HCID 31266
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기본 정보

CAS
123-68-2
표준 SMILES
C=CCOC(=O)CCCCC
InChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-N
분자식
C9H16O2
평균 분자량
156.22 g/mol
단동위원소 질량
156.11502975

개요

2-Propenyl hexanoate is a fatty acid ester.

이름 및 식별자

우선 이름
Allyl caproate
IUPAC
prop-2-enyl hexanoate
현지명
카프로산 알릴
영어명
Allyl hexanoate
분자식
C9H16O2
분자량
156.22

이름 및 동의어

Allyl hexanoate123-68-2Allyl caproateHexanoic acid, allyl esterprop-2-enyl hexanoateFEMA No. 20323VH84A363DNSC-20962DTXSID1047653RefChem:110871DTXCID9027653204-642-4
이름 더 보기
알릴카프로에이트카프로산알릴헥산산알릴알릴카프로에이트알릴카프로에이트알릴헥사토에이트카프로산 알릴FEMA 2032allyleALLYLCAPRONATAllylhexanoatAllylhexylateAlly CaproateAllylcapronate
Hexanoic acid, 2-propenyl ester2-PROPENYL HEXANOATE2-Propenyl n-hexanoateHexanoic acid, 2-propen-1-yl esterAllyl n-caproateprop-2-en-1-yl hexanoateAllylester kyseliny kapronoveAllOCOPen

데이터베이스 식별자

CAS
123-68-2
PubChem CID
31266
DTXSID
DTXSID1047653
ChEMBL
CHEMBL2229585
ChEBI
CHEBI:171771
UNII
3VH84A363D
EC Number
204-642-4
Nikkaji
J36.964K

물성

구조 계산 물성

XLogP
2.7
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
7
무거운 원자 수
11

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
CosmeticsEmollient
FragrancesFragrance Ingredient (Allyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.884-0.890
Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점
-57.45 °C · -57.45°C (estimate)
끓는 점
75 · 75-76 °C/15 mmHg (lit.)
밀도
0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
증기압
2.69 hPa · 2.69hPa at 25℃
FEMA
2032 · 2032 | ALLYL HEXANOATE
굴절률
20 · n20/D 1.424(lit.)
화학적 성질 · 1건

Allyl hexanoate is a colorless to slightly yellow transparent liquid with fruity sweet, pineapple-like taste and fruit-like aroma (pineapple). It has been shown to occur in pineapple. It has a typical pineapple odor and is used in, for example, pineapple flavors.

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H301 (94.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1663 reports by companies from 38 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

유해성 정보

Regulatory Information · 5건

Chemical: Hexanoic acid, 2-propenyl ester

Regulation (EC) No 1831/2003 (amended)

Hexanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 2-propen-1-yl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Allyl hexanoate (EC: 204-642-4)

Allyl hexanoate: 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 · 3건

Acute Tox. 3 (94.9%)

Acute toxicity (ingestion) - category 3

Flammable liquids - Category 4

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
MO6125000
ridadr
UN 2810 6.1/PG 3
독성
The acute oral LD50 in rats was 218 mg/kg and in guinea-pigs 280 mg/kg . The acute dermal LD50 for sample no. 71-20 was reported as 0-3ml/kg in the rabbit
HS 번호
29159080

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 89 consumer products that contain Allyl Caproate in the following categories is provided:
Use Classification · 5건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Emollient

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

Hexanoic acid, 2-propen-1-yl ester: ACTIVE

응용 분야 · 3건

출처Allyl hexanoate has also been reported to occur naturally in baked potato, mushroom and pineapples.

용도Allyl Hexanoate is a liquid flavoring agent with a strong pineapple odor and pale yellow color. it is practically insoluble in propylene glycol and miscible with alcohol, most fixed oils, and mineral oil. it is obtained by chemical synthesis. it can be used alone or in com- bination with other flavoring substances or adjuvants. it is also termed allyl caproate.

일반 설명Allyl hexanoate is a volatile flavoring compound with a pineapple flavor. It is naturally found in pineapple, baked potatoes and mushrooms. Allyl hexanoate is used as a flavoring agent in chewing gum, candies and baked goods.

제조 방법

Allyl hexanoate is directly esterified by hexanoic acid and allyl alcohol under the catalysis of sulfuric acid, and then neutralized, washed with water and rectified to obtain the finished product.

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
추가 설명 · 3건

순도시험(1) 비중 : 이 품목의 비중은 0.884～0.890이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.422～1.426이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 6mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.

확인시험이 품목 1mL에 10% 알콜성수산화칼륨용액 5mL를 넣어 수욕 중에서 흔들어 섞으면서 가열하면 특이한 향기가 소실되고 알릴알콜 냄새가 발생한다. 이 액을 식힌 다음 묽은황산으로 산성화하면 카프론산 향기가 발생한다.

정량법이 품목 약 1g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 78.11mg C9H16O2

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