ヘキサン酸ヘキシル

Hexyl Hexanoate

HCID 22873

基本情報

CAS: 6378-65-0
標準SMILES: CCCCCCOC(=O)CCCCC
InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N
分子式: C12H24O2
平均分子量: 200.32 g/mol
単同位体質量: 200.17763

概要

Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It is functionally related to a hexan-1-ol.

名称と識別子

優先名称: Hexyl Hexanoate
IUPAC: hexyl hexanoate
現地名: ヘキサン酸ヘキシル
英語名: Hexyl hexanoate
分子式: C12H24O2
分子量: 200.32

名称と別名

HEXYL HEXANOATE6378-65-0Hexyl caproateHexanoic acid, hexyl estern-Hexyl hexanoateHexyl hexoateFEMA No. 2572hexyl capronateDTXSID3047552GI6FE1QMW6BRN 1762037NSC-53799

名称をさらに表示

ヘキサン酸ヘキシル1-ヘキサノールヘキサノアート5-メチルペンタン酸ヘキシルカプロン酸ヘキシルヘキシルヘキサノエ-トHexanoicacid,hexylesterFEMA 2572HexylhexanoatHEXYLCAPRONAT

CHEBI:156492RefChem:1113278228-952-4Hexanoic Acid Hexyl Estern-Hexyl n-hexanoateCapryl caproaten-Hexyl caproateHexyl n-hexanoate

データベース識別子

CAS: 6378-65-0
PubChem CID: 22873
DTXSID: DTXSID3047552
ChEMBL: CHEMBL3187323
ChEBI: CHEBI:156492
UNII: GI6FE1QMW6
EC Number: 228-952-4
Nikkaji

物性

構造計算による物性

XLogP: 4.4
極性表面積: 26.3 Å²
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: 10
重原子数: 14
形式電荷: 0
複雑度: 132

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

SpringerMaterials PropertiesDensity

FragrancesFragrance Ingredient (Hexyl hexanoate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.855-0.863(20 °C)

Flavoring AgentsEU Flavoring substances

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 · 3 件

This chemical does not meet GHS hazard criteria for 92% (184 of 200) of all reports.

Not Classified

Aggregated GHS information provided per 200 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Hexanoic acid, hexyl ester

Hexanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, hexyl 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: Hexyl hexanoate (EC: 228-952-4)

Hexanoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Hexanoic acid, hexyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: MO8385000
hs_code: 29159000
risk_code: 36/37/38
化審法: (2)-760
消防法: 危-4-3-III
safety_code: 26-36/37/39-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

U.S. Production2020: 135 lb

Consumer UsesFragrance

Household ProductsInformation on 11 consumer products that contain Hexyl Hexanoate in the following categories is provided:

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationHexanoic acid, hexyl ester: ACTIVE

応用分野 · 3 件

説明Hexyl hexanoate has a herbaceous odor. May be synthesized by passing n-hexyl alcohol over CuO + UO3 catalyst at 220 - 310°C, or by treating n-hexyl alcohol with Ca(Br03)2 and diluted aqueous HBr at 30°C.

天然物の起源Reported found in apple, apricot, banana, sweet cherry, orange peel oil, guava, grapes, melon, papaya, strawberry fruit and jam, tomato, Parmesan cheese, rum, cider, sherry, grape wine, black tea, passion fruit, plum, mushroom, starfruit, quince, cherimoya, mountain papaya, black choke cherry, spineless monkey orange, Chinese quince peel and hog plum (Spondias mombins L.)

使用Hexyl hexanoate is probably more often used in flavor compositions, mainly in fruit flavors to add freshness and a touch of green note to various berry and fruit imitations flavors. It gives good effects in Strawbemy, a flavor in which the Hexyl family plays an important role. Concentrations are usually as low as 2 to 10 ppm in the finished product. Approved for use in food flavors by the American F.R.

化合物ノート

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基本情報

CAS: 6378-65-0
標準SMILES: CCCCCCOC(=O)CCCCC
InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N
分子式: C12H24O2
平均分子量: 200.32 g/mol
単同位体質量: 200.17763

概要