酪酸イソアミル

Isoamyl butyrate

HCID 7795CAS 106-27-4
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCC(=O)OCCC(C)C
InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
分子式
C9H18O2
平均分子量
158.24 g/mol
単同位体質量
158.13067982

概要

Isoamyl butyrate is the butanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.

名称と識別子

優先名称
Isoamyl butyrate
IUPAC
3-methylbutyl butanoate
現地名
酪酸イソアミル
英語名
Isoamyl butyrate
分子式
C9H18O2
分子量
158.24

名称と別名

Isoamyl butyrateIsopentyl butyrate106-27-43-Methylbutyl butanoateButanoic acid, 3-methylbutyl esterISOPENTYL BUTANOATEIsoamyl butanoate3-Methylbutyl butyrateIsoamyl-n-butyrateButyric acid, isopentyl esterIsopentyl alcohol, butyrateFEMA No. 2060
名称をさらに表示
酪酸イソアミルブタン酸イソペンチルイソアミルブチラート酪酸イソペンチル酪酸3-メチルブチルイソペンチルブチラートイソアミル=ブチラートブタン酸3-メチルブチルブタン酸イソアミルイソアミルブチレ-トN-酪酸ISO-ペンチルN-酪酸イソペンチルn-酪酸イソアミル酪酸イソペンチル （別名：ブタン酸イソペンチル）N‐酪酸イソペンチル酪酸イソアミルエステル2-METHYLBUTYL BUTANOATEFEMA 20603-methyl-1-butylbutanoate3-methylbutyl
3-Methyl-1-butyl butanoateDTXSID3042059505AFM77VUNSC-6548DTXCID1022059CHEBI:87422RefChem:148996203-380-8

データベース識別子

CAS
106-27-4
PubChem CID
7795
DTXSID
DTXSID3042059
ChEMBL
CHEMBL3187370
ChEBI
CHEBI:87422
UNII
505AFM77VU
EC Number
203-380-8
Nikkaji
J3.243C

物性

構造計算による物性

XLogP
2.6
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
11

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
FragrancesFragrance Ingredient (Isoamyl butyrate) -> IFRA transparency List
LogP3.250
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.861 - 0.866

物理化学的性質

融点
-73 °C · -73 °C
沸点
184 · 184-185 °C (lit.)
比重(密度)
0.862 g/mL · 0.862 g/mL at 25 °C (lit.)
蒸気密度
5.45 · 5.45 (vs air)
蒸気圧
1.1 hPa · 1.1 hPa (20 °C)
FEMA
2060 · 2060 | ISOAMYL BUTYRATE

化学的性質

化学的特性Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors.

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1927 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 5 件

Chemical: Butanoic acid, 3-methylbutyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methylbutyl 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: 3-methylbutyl butyrate (EC: 203-380-8)

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

Other Safety InformationIMAP assessments - Butanoic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and Categories · 2 件

Flam. Liq. 3 (98.6%)

Flammable liquids - Category 3

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk
1
tsca
TSCA listed
rtecs
ET5034000
ridadr
UN 3272 3/PG 3
毒性
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code
29156019

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

U.S. Production2023: 16,129 lb
Consumer UsesFragrance
Household ProductsInformation on 16 consumer products that contain Isoamyl Butyrate in the following categories is provided:
Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 3-methylbutyl ester: ACTIVE
応用分野 · 6 件

用途果実フレーバー、化粧品香料、風味の抽出剤、酢酸繊維素の溶剤や可塑剤

用途香料材料。

説明Isoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.

天然物の起源Reported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.

使用Isoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.

一般的な説明Natural occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.

調製方法

製造方法Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: The butanoate ester of isoamylol.

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