基本情報
- CAS
2445-76-3- 標準SMILES
CCCCCCOC(=O)CC- InChIKey
GOKKOFHHJFGZHW-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
Hexyl propanoate is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a fatty acid ester and a propanoate ester. It is functionally related to a hexan-1-ol.
名称と識別子
- 優先名称
- Hexyl propionate
- IUPAC
- hexyl propanoate
- 現地名
- 1-ヘキサノールプロピオナート
- 英語名
- Hexyl propionate
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
Hexyl propionateHexyl propanoatePropanoic acid, hexyl ester1-Hexyl propionate1-Hexyl propanoatePropionic acid, hexyl estern-Hexyl propionateFEMA No. 2576Hexyl propionate (natural)UNII-8R2W3UA8JV8R2W3UA8JVn-Hexyl n-propionate
名称をさらに表示
プロパン酸ヘキシル1-ヘキサノールプロピオナートプロピオン酸ヘキシルヘキシルプロピオネ-トヘキシル プロパノアートFEMA 2576hexylpropanoatePropanoicacid,hexylesterAmylbutyratn-AmylbutyratHexylpropionat1-hexylpropionate
EINECS 219-495-1DTXSID5047582BRN 1752269AI3-335934-02-00-00709 (Beilstein Handbook Reference)HEXYL PROPIONATE [FHFI]DTXCID3027582CHEBI:87549
データベース識別子
- CAS
2445-76-3- PubChem CID
- 88454
- DTXSID
DTXSID5047582- ChEMBL
CHEMBL3186132- ChEBI
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 (Hexyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.874
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
soluble in alcohol, propylene glycol; insoluble in water
(in ethanol)
Boiling Point
73.00 to 74.00 °C. @ 10.00 mm Hg
180 °C
Melting Point-57.5 °C
Refractive Index1.409-1.415
Physical Description
Liquid
colourless to pale yellow liquid with an earthy, acrid odour
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 92.9% (276 of 297) of all reports.
Not Classified
Aggregated GHS information provided per 297 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, hexyl ester
REACH registered substance: Hexyl propionate (EC: 219-495-1)
Propanoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UA2462200
- ridadr
- UN1993
- 毒性
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 355, 1988.
- hs_code
- 29155090
- 化審法
- (2)-774
- 消防法
- 危-4-2-III
- hazard_class
- 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 2 consumer products that contain Hexyl Propionate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, hexyl ester: ACTIVE
応用分野
説明Hexyl propionate has an earthy, acrid odor suggestive of rotting fruits and a sweet, metallic-fruity taste. May be synthesized by esterification of n-hexanol with propionic acid.
天然物の起源Reported found in hops, apple, apricot, melon, Gruyere cheese, passion fruit, plum, spineless monkey orange and German chamomile oil.
使用Hexyl propionate is used in flavor compositions mainly for imitation Cocoa or Chocolate and in a few types of fruit flavor.
一般的な説明Hexyl propionate is a volatile flavor compound mainly found in different varieties of apple. It also occurs in muskmelon.
調製方法
製造方法By esterification of n-hexanol with propionic acid
上流・下流製品情報
上流原料
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