基本情報
- CAS
7493-72-3- 標準SMILES
C=CCOC(=O)CCCCCCCC- InChIKey
MFLWLDDOGSNSKO-UHFFFAOYSA-N- 分子式
- C12H22O2
- 平均分子量
- 198.3 g/mol
- 単同位体質量
- 198.16197994
概要
Allyl nonanoate is a clear very slightly yellow liquid with a fruity odor. (NTP, 1992)
名称と識別子
- 優先名称
- Allyl nonanoate
- IUPAC
- prop-2-enyl nonanoate
- 現地名
- ノナン酸アリル
- 英語名
- Allyl Nonanoate
- 分子式
- C12H22O2
- 分子量
- 198.3
名称と別名
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
名称をさらに表示
ノナン酸2-プロペニルペラルゴン酸アリルノナン酸アリルアリルノナノエ-トプロパ-2-エン-1-イル ノナノアートFEMA 2036Pelargonic acid allyl esterallyl nonan-1-oateAllyl Nonanoate >prop-2-enyl nonanoateALLYL NONANOATE 97+%
DTXSID3024447GKV2G6HUKEUNII-GKV2G6HUKEEINECS 231-334-7NSC 20974AI3-36010NSC-20974ALLYL NONANOATE [FHFI]
データベース識別子
- CAS
7493-72-3- PubChem CID
- 61410
- DTXSID
DTXSID3024447- ChEMBL
CHEMBL1506537- ChEBI
CHEBI:171828
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 10
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 152
実験および物理化学的性質
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
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.
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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
応用分野
使用Allyl 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.
一般的な説明Clear very slightly yellow liquid with a fruity odor.
調製方法
製造方法By esterification of nonanoic acid with allyl alcohol in benzene solution in the presence of naphthalene-β-sulfonic acid.
上流・下流製品情報
上流原料
サプライヤー44 社
衢州润东化工有限公司
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