ヘキサン酸 エチル
Ethyl hexanoate
基本情報
- CAS
123-66-0- 標準SMILES
CCCCCC(=O)OCC- InChIKey
SHZIWNPUGXLXDT-UHFFFAOYSA-N- 分子式
- C8H16O2
- 平均分子量
- 144.21 g/mol
- 単同位体質量
- 144.11502975
概要
Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
名称と識別子
- 優先名称
- Ethyl hexanoate
- IUPAC
- ethyl hexanoate
- 現地名
- ヘキサン酸 エチル
- 英語名
- Ethyl Hexanoate
- 分子式
- C8H16O2
- 分子量
- 144.21
名称と別名
ETHYL HEXANOATEEthyl caproate123-66-0Hexanoic acid, ethyl esterEthyl hexoateHexanoic Acid Ethyl EsterEthyl hexanoate (caproate)FEMA No. 2439DTXSID3021980FLO6YR1SHTNSC-8882DTXCID301980
名称をさらに表示
ヘキサン酸 エチル2-エチルヘキサン酸アニオンエチルカプロアートヘキサン酸エチルカプロン酸エチル2-エチルヘキサノアートn-カプロン酸エチルカプロン酸エチルエステルエチルヘキサノエ-トN-ヘキサン酸エチルN‐ヘキサン酸エチルヘキサン酸エチル標準品ｎ-ヘキサン酸エチルエステルカプロン酸エチル標準品ヘキサン酸エチルエステル標準品2-ETHYLHEXANOATEFEMA 2439Ethyl butyl acetateETHYL N-CAPROATEETHYL CAPROATE NATURALEthyl hexyl
CHEBI:86055RefChem:138945204-640-3Capronic ether absoluteEthyl n-hexanoateethyl capronateAcetic acid, butyl-, ethyl estern-Caproic acid ethyl ester
データベース識別子
- CAS
123-66-0- PubChem CID
- 31265
- DTXSID
DTXSID3021980- ChEBI
CHEBI:86055- UNII
- FLO6YR1SHT
- EC Number
- 204-640-3
- Nikkaji
- J2.500C
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 6
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 89.3
実験および物理化学的性質
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl hexanoate) -> IFRA transparency List
Pesticides
Bactericides, Fungicides
Active substance -> EU Pesticides database: Not approved
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.867-0.871
Flavoring AgentsEU Flavoring substances
Solubility
0.629 mg/mL at 25 °C
Soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 2ml 70% ethanol (in ethanol)
Boiling Point
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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1742 reports by companies from 7 notifications to the ECHA C&L Inventory.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 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)
2004/129/EC
REACH registered substance: Ethyl hexanoate (EC: 204-640-3)
Ethyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Hexanoic acid, ethyl ester: Human health tier I assessment
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquids - Category 3
Flammable agents - 2nd degree
毒性情報
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Uses
Used to make artificial fruit flavors; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Feed Additives) [Category: Industry]
U.S. Production2023: 7,000,000 - <8,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 36 consumer products that contain Ethyl Hexanoate 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 Information
Plastics Material and Resin Manufacturing
Hexanoic acid, ethyl ester: ACTIVE
応用分野
用途香料、風味料、果実エッセンス
用途有機合成原料。香料材料。
天然物の起源Reported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
関連反応
23 件
化合物ノート
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