基本情報
- CAS
4230-97-1- 標準SMILES
C=CCOC(=O)CCCCCCC- InChIKey
PZGMUSDNQDCNAG-UHFFFAOYSA-N- 分子式
- C11H20O2
- 平均分子量
- 184.27 g/mol
- 単同位体質量
- 184.14632988
概要
2-Propenyl octanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Allyl octanoate
- IUPAC
- prop-2-enyl octanoate
- 現地名
- オクタン酸2-プロペニル
- 英語名
- ALLYL CAPRYLATE
- 分子式
- C11H20O2
- 分子量
- 184.28
名称と別名
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
名称をさらに表示
オクタン酸アリルオクタン酸2-プロペニルカプリル酸アリルアリルオクタノエ-トプロパ-2-エン-1-イル オクタノアートFEMA 2037AllocohepAids005097Aids-005097Bitter AllyALDEHYDE C-19ALLYL-N-CAPRYLATE
EINECS 224-184-9Octanoic acid, 2-propen-1-yl esterUNII-17ZH17CKME17ZH17CKMENSC 32645BRN 1768774AI3-36007NSC-32645
データベース識別子
- CAS
4230-97-1- PubChem CID
- 20219
- DTXSID
DTXSID9063370- ChEMBL
CHEMBL2229586- ChEBI
CHEBI:172058
物性
構造計算による物性
- XLogP
- 3.8
- 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
- 9
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 141
実験および物理化学的性質
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
物理化学的性質
- 融点
- -58.7 °C · -58.7°C (estimate)
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
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]
危険有害性情報
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RH0365000
- 毒性
- 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
- Hazard Classifications
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 InformationOctanoic acid, 2-propen-1-yl ester: ACTIVE
応用分野
使用Allyl 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.
調製方法
製造方法By esterification of caprylic acid with allyl alcohol in benzene in the presence of naphthalene-β-sulfonic acid.
上流・下流製品情報
上流原料
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