基本情報
- CAS
106-30-9- 標準SMILES
CCCCCCC(=O)OCC- InChIKey
TVQGDYNRXLTQAP-UHFFFAOYSA-N- 分子式
- C9H18O2
- 平均分子量
- 158.24 g/mol
- 単同位体質量
- 158.13067981
概要
Ethyl heptanoate is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It is functionally related to a heptanoic acid.
名称と識別子
- 優先名称
- Ethyl Heptanoate
- IUPAC
- ethyl heptanoate
- 現地名
- ヘプタン酸エチル
- 英語名
- Ethyl heptanoate
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
ETHYL HEPTANOATE106-30-9Ethyl enanthateOenanthic etherEthyl heptoateEthyl heptylateEthyl oenanthateHeptanoic acid, ethyl esterHEPTANOIC ACID ETHYL ESTERFEMA No. 2437DTXSID1040112NSC-8891
名称をさらに表示
ヘプタン酸エチルコニャックオイルエナント酸エチルエチルエナンタートエチルヘプタノエ-トヘプタン酸エチル標準品ヘプタン酸エチルエステル標準品FEMA 2441FEMA 2437Grape oilethyl hepanoate
45R404Y5X8DTXCID9020112CHEBI:86618RefChem:921299203-382-9941-655-0Aether oenanthicusEnanthylic ether
データベース識別子
- CAS
106-30-9- PubChem CID
- 7797
- DTXSID
DTXSID1040112- ChEMBL
CHEMBL3184220- ChEBI
CHEBI:86618- UNII
- 45R404Y5X8
- EC Number
- 203-382-9、941-655-0
- Nikkaji
- J2.856H
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 7
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 99.7
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Ethyl heptanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.867-0.872
Flavoring AgentsEU Flavoring substances
Solubility
0.29 mg/mL
Slightly soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 3ml 70% ethanol (in ethanol)
Boiling Point
188.00 to 189.00 °C. @ 760.00 mm Hg
189 °C; 72% azeotrope at 98.5 °C
Melting Point-66.1 °C
Refractive Index1.411-1.415
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
This chemical does not meet GHS hazard criteria for 25% (417 of 1671) of reports.
Warning
H226 (72.5%): 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 1671 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
危険有害性情報
Regulatory Information
Chemical: Heptanoic acid, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Heptanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanoic 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)
REACH registered substance: Ethyl enantate (EC: 203-382-9)
Ethyl heptanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (72.5%)
Skin Irrit. 2 (100%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MJ2087000
- ridadr
- UN 1993 / PGIII
- 毒性
- LD50 orally in rats: >34640 mg/kg (Jenner)
- hs_code
- 29159080
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
U.S. Production2020: 2,088 lb
Consumer UsesFragrance
Household ProductsInformation on 19 consumer products that contain Ethyl Heptanoate 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 InformationHeptanoic acid, ethyl ester: ACTIVE
応用分野
用途有機合成原料。香料材料。
説明Ethyl heptanoate is the ester resulting from the condensation of heptanoic acid and ethanol. It is used in the flavor industry because of its odor that is similar to grape.
天然物の起源Reported found in apple, tangerine peel, grape, pineapple, strawberry, peas, hops beer, apricot, Vitis labrusca, cheeses, butter, milk, beer, cognac, brandy, whiskey, rum, grape wines, cocoa, filberts, olive, passion fruit, plums, corn oil and nectarines.
使用Ethyl heptanoate was used in a nickel nanoparticles-catalysed, transfer hydrogenation of olefins.
一般的な説明Ethyl heptanoate, an aroma compound, was released from a series of sodium caseinate-stabilized, n-eicosane emulsions during the investigation of solid and liquid lipid droplet concentration.
調製方法
関連反応
2 件
化合物ノート
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