イソ吉草酸エチル
Ethyl isovalerate
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基本情報
- CAS
108-64-5- 標準SMILES
CCOC(=O)CC(C)C- InChIKey
PPXUHEORWJQRHJ-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 isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.
名称と識別子
- 優先名称
- Ethyl isovalerate
- IUPAC
- ethyl 3-methylbutanoate
- 現地名
- イソ吉草酸エチル
- 英語名
- Ethyl isovalerate
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
ETHYL ISOVALERATE108-64-5Ethyl 3-methylbutanoateEthyl 3-methylbutyrateEthyl isopentanoateIsovaleric acid, ethyl esterButanoic acid, 3-methyl-, ethyl ester3-Methylbutyric acid ethyl esterEthyl beta-methylbutyrateFEMA No. 2463DTXSID3047057NSC-8869
名称をさらに表示
イソ吉草酸エチル3-メチル酪酸エチル3-メチルブタン酸エチル3-メチル-ブタン酸エチルエチル=イソバレラートエチル 3-メチルブタノアートイソペンタン酸エチルFEMA 2463Butanoicacid,3-methyl-,ethylesterETHYLISOVALERIANATISOVALERIC ACID ETHYL ESTER3-METHYL BUTYRIC ETHYL ESTEREthylisovalerat
9ZZ5597636DTXCID1027057CHEBI:31571RefChem:138970203-602-33-Methylbutanoic acid ethyl esterEthyl isovalerianateMFCD00009203
データベース識別子
- CAS
108-64-5- PubChem CID
- 7945
- DTXSID
DTXSID3047057- ChEMBL
CHEMBL3183097- ChEBI
CHEBI:31571- UNII
- 9ZZ5597636
- EC Number
- 203-602-3
- Nikkaji
- J1.967D
物性
構造計算による物性補完中
- XLogP
- 1.7
- 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
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 86.9
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.866
Flavoring AgentsEU Flavoring substances
Solubility
2 mg/mL at 20 °C
soluble in propylene glycol, 1 ml in 350 ml water; miscible with alcohol, most fixed oils
(in ethanol)
Boiling Point
131.00 to 133.00 °C. @ 760.00 mm Hg
135 °C
Melting Point-99.3 °C
Refractive Index1.395-1.399
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 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, ethyl 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)
Status: Active Update: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772
Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Alerts
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
U.S. Production2020: 135 lb
Consumer UsesFragrance
Household ProductsInformation on 3 consumer products that contain Ethyl Isovalerate in the following categories is provided:
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 InformationButanoic acid, 3-methyl-, ethyl ester: ACTIVE
応用分野
用途有機合成原料。香料材料。
天然物の起源Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.
使用In alcohol solution for flavoring confectionery and beverages.
一般的な説明A colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. Flash point 77°F. May mildly irritate skin and eyes.
調製方法
Ethyl isovalerate is produced by combining isovaleric acid and ethanol in the presence of concentrated sulfuric acid or hydrochloric acid ester followed by distillation .
関連反応
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