吉草酸エチル
Ethyl valerate
基本情報
- CAS
539-82-2- 標準SMILES
CCCCC(=O)OCC- InChIKey
ICMAFTSLXCXHRK-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
Ethyl pentanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Ethyl valerate
- IUPAC
- ethyl pentanoate
- 現地名
- 吉草酸エチル
- 英語名
- Ethyl valerate
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
Ethyl pentanoateETHYL VALERATE539-82-2Pentanoic acid, ethyl esterValeric acid, ethyl esterFEMA No. 2462NSC-886895R258T4P6DTXSID6040161RefChem:139071DTXCID4020161208-726-1
名称をさらに表示
吉草酸エチルバレリアン酸エチルエチル=バレラートペンタン酸エチルエチルバレレ-トN-ペンタン酸エチルN-吉草酸エチルN‐吉草酸エチル吉草酸エチル標準品吉草酸エチル, 98%ｎ-吉草酸エチルエステルペンタン酸エチル標準品吉草酸エチルエステル標準品FEMA 2462AthylvalerianatEthyl valeratValeric acid ePENTANOIC ETHYL
Ethyl n-valerateEthylvaleratePentanoic acid ethyl esterEthyl valerianateValeric Acid Ethyl Estern-Valeric acid ethyl esterMFCD00009479Amylmetacresol EP Impurity H
データベース識別子
- CAS
539-82-2- PubChem CID
- 10882
- DTXSID
DTXSID6040161- ChEMBL
CHEMBL47483- ChEBI
CHEBI:89771- UNII
- 95R258T4P6
- EC Number
- 208-726-1
- Nikkaji
- J43.250D
物性
構造計算による物性
- XLogP
- 1.9
- 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
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 79
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Ethyl valerate) -> IFRA transparency List
LogP2.3
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.870-0.875
Flavoring AgentsEU Flavoring substances
Solubility
2.21 mg/mL at 25 °C
Slightly soluble in ethanol, insoluble in water
(in ethanol)
Boiling Point
144.00 to 145.00 °C. @ 760.00 mm Hg
145 °C
Melting Point-91.2 °C
Refractive Index1.399-1.404
Physical Description
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1662 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Pentanoic acid, ethyl ester
Status: Active Update: 12-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26506
Pentanoic acid ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156090
- risk_code
- 10
- 化審法
- (2)-776
- 消防法
- 危-4-2-III
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- 自然発火温度
- 400°C
- Hazard Classifications
- Flam. Liq. 3
化学と産業
薬理情報
Cellular LocationsCytoplasm
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 InformationPentanoic acid, ethyl ester: ACTIVE
応用分野
用途果実エッセンスに用いる。
天然物の起源Reported found in apples, bananas, guava, strawberry, cheeses, rum, whiskey, cider, sherry, grape wines, cocoa, coffee, honey and passion fruit, apricot, guava fruit and pineapple.
使用Ethyl valerate has wide applications in the areas of food, pharmaceuticals and cosmetics industries.
一般的な説明Ethyl valerate is also known as the green apple flavor. Microwave spectrum of ethyl valerate, observed by molecular beam Fourier transform microwave spectroscopy, has been reported.
調製方法
製造方法By refluxing valeric acid and ethyl alcohol in the presence of concentrated H2SO4.
上流・下流製品情報
上流原料
関連反応
22 件
化合物ノート
読み込み中…