기본 정보
- CAS
7493-72-3- 표준 SMILES
C=CCOC(=O)CCCCCCCC- InChIKey
MFLWLDDOGSNSKO-UHFFFAOYSA-N- 분자식
- C12H22O2
- 평균 분자량
- 198.3 g/mol
- 단동위원소 질량
- 198.16197994
개요
Allyl nonanoate is a clear very slightly yellow liquid with a fruity odor. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Allyl nonanoate
- IUPAC
- prop-2-enyl nonanoate
- 현지명
- 알릴노나노에이트
- 영어명
- Allyl Nonanoate
- 분자식
- C12H22O2
- 분자량
- 198.3
이름 및 동의어
ALLYL NONANOATE7493-72-3Allyl pelargonateNonanoic acid, 2-propenyl esterNonanoic acid, allyl esterAllyl nonylate2-Propenyl nonanoate2-Propenyl pelargonatePROP-2-EN-1-YL NONANOATEAllyl n-nonanoateFEMA No. 2036Nonanoic acid, 2-propen-1-yl ester
이름 더 보기
알릴노나노에이트FEMA 2036Pelargonic acid allyl esterallyl nonan-1-oateAllyl Nonanoate >prop-2-enyl nonanoateALLYL NONANOATE 97+%
DTXSID3024447GKV2G6HUKEUNII-GKV2G6HUKEEINECS 231-334-7NSC 20974AI3-36010NSC-20974ALLYL NONANOATE [FHFI]
데이터베이스 식별자
- CAS
7493-72-3- PubChem CID
- 61410
- DTXSID
DTXSID3024447- ChEMBL
CHEMBL1506537- ChEBI
CHEBI:171828- UNII
- GKV2G6HUKE
- EC Number
- 231-334-7
- Nikkaji
- J118.084C
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 152
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Allyl nonanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.841 at 68 °F (NTP, 1992) - Less dense than water; will float
0.872-0.880
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
Insoluble in water, soluble in essential oils, flavour chemicals, and ethanol
(in ethanol)
Flash Point84 °F (NTP, 1992)
Boiling Point
189 to 196 °F at 3 mmHg (NTP, 1992)
151.00 °C. @ 50.00 mm Hg
241-242 °C
Refractive Index1.430-1.436
Physical Description
Allyl nonanoate is a clear very slightly yellow liquid with a fruity odor. (NTP, 1992)
Liquid
Colourless oily liquid with a fruital cognac/pineapple odour
물리화학적 성질
- 끓는 점
- 151 °C50 · 151 °C50 mm Hg(lit.)
- 밀도
- 0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.434(lit.)
- FEMA
- 2036 · 2036 | ALLYL NONANOATE
- 인화점
- 230 °F · >230 °F
- 용해도
- Insoluble in water, soluble in alcohol, miscible wit h essential oils, perfume and flavor chemicals.
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 100 %에서 · 100.00%에서. 달콤하고 왁스 같은 과일 와인 크리미한 파인애플
- 냄새 유형
- 밀랍같은
- JECFA Number
- 6 · 6
- 화장품 원료 기능
- 향수
- LogP
- 4.71 · 4.71
- EPA
- Allyl nonanoate (7493-72-3)
화학적 성질
Allyl nonanoate has a characteristic fruital aroma (cognac, pineapple) with sweet, waxy, fruity, wine-like taste.
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, 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 186 reports by companies from 6 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: Nonanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Nonanoic 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
DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity ProfileALLYL NONANOATE may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases.
Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute toxicity (ingestion) - category 3
안전 및 보호
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 2915.90.5050
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-00868
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 InformationNonanoic acid, 2-propen-1-yl ester: ACTIVE
응용 분야
용도Allyl Nonanoate is a synthetic flavoring agent that is a stable, color- less to light yellow liquid of fruity-cognac odor. it should be stored in glass or tin containers. it is used in fruit flavors like melon and pineapple for application in candy, ice cream, and beverages at 0.70–5 ppm.
일반 설명Clear very slightly yellow liquid with a fruity odor.
제조 방법
By esterification of nonanoic acid with allyl alcohol in benzene solution in the presence of naphthalene-β-sulfonic acid.
상·하류 제품 정보
상류 원료
공급사44 곳
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