酪酸ヘプチル

Heptyl butyrate

HCID 62592CAS 5870-93-9

基本情報

標準SMILES
CCCCCCCOC(=O)CCC
InChIKey
JPQHLIYIQARLQM-UHFFFAOYSA-N
分子式
C11H22O2
平均分子量
186.29 g/mol
単同位体質量
186.16197994

概要

Heptyl butyrate is a fatty acid ester.

名称と識別子

優先名称
Heptyl butyrate
IUPAC
heptyl butanoate
現地名
酪酸ヘプチル
英語名
HEPTYL BUTYRATE
分子式
C11H22O2
分子量
186.29

名称と別名

Heptyl butyrateHeptyl butanoateButanoic acid, heptyl esterButyric acid, heptyl estern-Heptyl butanoaten-Heptyl n-butyrateFEMA No. 2549DTXSID0042038EINECS 227-526-5Heptyl butyric acidHeptyl butanoic acidUNII-6YF38H29F1
名称をさらに表示
酪酸ヘプチルヘプチルブチレ-トHeptylbutyratHETYL BUTYRATEheptylbutanoate1-HEPTYLBUTYRATEN-HEPTYL BUTYRATEHEPTYL-N-BUTYRATE
BRN 1760253AI3-21505FEMA 25496YF38H29F14-02-00-00791 (Beilstein Handbook Reference)HEPTYL BUTYRATE [FHFI]DTXCID8022038WE(7:0/4:0)

データベース識別子

CAS
5870-93-9
PubChem CID
62592
DTXSID
DTXSID0042038
ChEMBL
CHEMBL3186512
ChEBI
CHEBI:179373
UNII
6YF38H29F1
EC Number
227-526-5
Nikkaji
J115.074J

物性

構造計算による物性

XLogP
3.8
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
9
重原子数
13

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
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8555 (30 °C/30 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 3 件

slightly

soluble in alcohol, propylene glycol; insoluble in water

(in ethanol)

物理化学的性質

融点
58 °C · −58 °C(lit.)
沸点
225 · 225-226 °C(lit.)
比重(密度)
0.864 g/mL · 0.864 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.4215(lit.)
FEMA
2549 · 2549 | HEPTYL BUTYRATE
闪点
195 °F · 195 °F

化学的性質

化学的特性Heptyl butyrate has a fruity, chamomile-like odor and a sweet, green, tea-like taste suggestive of plum.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.

Not Classified

Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanoic acid, heptyl ester

Heptyl butyrate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, heptyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified

安全データ

wgk
2
tsca
TSCA listed
rtecs
EK7876000
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

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, heptyl ester: ACTIVE
応用分野 · 3 件

説明Heptyl cinnamate has a green, leafy odor with a secondary hyacinth note. Heptyl cinnamate is prepared by esterification of nheptanol with cinnamic acid.

天然物の起源Reported found in fresh apple, grilled beef, fresh plum, plumcot and babaco fruit (Carica pentagona Heilborn)

使用could find use in perfume compositions, but it is rarely mentioned as a perfume material. It introduces interesting nuances in fruity-green topnote complexes for Chypre or Aldehyde-types, and it can be used as a modifier in “Cucumber”’ odor, sometimes called for in certain cosmetic preparations. It blends excellently with Clary Sage and with the new American Mentha citrata oils (Todd # 664 in particular). In flavor compositions, this ester adds freshness and fruity-green aroma to imitation Raspbemy, Apricot, Melon, Plum, and in floral and Violet type flavors. The concentration used is normally very low, about 0.5 to 3 ppm in the finished product.

調製方法

製造方法From n-heptyl alcohol and butyric acid in the presence of HCl.

上流・下流製品情報

サプライヤー50 社

Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]

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