イソ吉草酸イソアミル

Isoamyl isovalerate

HCID 12613CAS 659-70-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)CCOC(=O)CC(C)C
InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N
分子式: C10H20O2
平均分子量: 172.26 g/mol
単同位体質量: 172.14632988

概要

Isoamyl isovalerate is a fatty acid ester.

名称と識別子

優先名称: Isoamyl isovalerate
IUPAC: 3-methylbutyl 3-methylbutanoate
現地名: イソ吉草酸イソアミル
英語名: 3-Methylbutyl 3-methylbutanoate
分子式: C10H20O2
分子量: 172.26

名称と別名

ISOAMYL ISOVALERATE659-70-1Isopentyl 3-methylbutanoate3-Methylbutyl 3-methylbutanoateIsopentyl isopentanoateSolusterolIsopentyl isovalerateApple essenceIsoamyl valerianate3-Methylbutyl isovalerateiso-Amyl isovalerateIsovaleric acid, isopentyl ester

名称をさらに表示

イソ吉草酸イソアミルイソアミル=イソバレラートりんご油3-メチル酪酸3-メチルブチルイソ吉草酸イソペンチル3-メチルブタン酸3-メチルブチルアップル油イソバレリアン酸イソアミルソルステロール3-メチルブタン酸イソペンチルイソ吉草酸3-メチルブチルイソアミルイソバレレ-トイソペンタン酸イソペンチル3-メチルブチル 3-メチルブタノアートAMYL VALERATEFEMA 2085AppleoilISOAMYL ISOVALERATE, NATURAL

Butanoic acid, 3-methyl-, 3-methylbutyl esterIsoamyl 3-methylbutanoateIsoamyl isovalerianateIsopentyl 3-methylbutyrateIsoamyl 3-methylbutyrateIsoamyl isopentanoate3-Methylbutyl 3-methylbutyrateIsopentyl alcohol, isovalerate

データベース識別子

CAS: 659-70-1
PubChem CID: 12613
DTXSID: DTXSID8044757
ChEMBL: CHEMBL3189076
ChEBI: CHEBI:31727
UNII: 16M1VA1FJY
EC Number: 211-536-1
Nikkaji: J2.103B

物性

構造計算による物性

XLogP: 3.1
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: 6
重原子数: 12
形式電荷: 0
複雑度: 128

実験および物理化学的性質

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

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Isoamyl isovalerate) -> IFRA transparency List

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

Density0.851 - 0.857

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -58.15 °C · -58.15°C
沸点: 192 · 192-193 °C (lit.)
比重(密度): 0.854 g/mL · 0.854 g/mL at 25 °C (lit.)
蒸気圧: 0.8 hPa · 0.8 hPa (20 °C)
FEMA: 2085 · 2085 | ISOAMYL ISOVALERATE
屈折率: 20 · n20/D 1.412(lit.)
闪点: 152 °F · 152 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.016 g/l · 0.016g/l
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。甘いフルーティーな緑の熟したリンゴ · 100.00%で。甘いフルーティーな緑の熟したリンゴジャミートロピカル
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 48.1 mg/L · 48.1mg/L at 20℃
Merck: 14 · 14,5121
JECFA Number: 50 · 50
Henry's Law Constant: 4 · 4.0×10-3 mol/(m3Pa) at 25℃, Yaws (1999)
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N
SMILES: CC(C)CCOC(=O)CC(C)C
LogP: 3.8 at · 3.8 at 35℃
CAS データベース: 659 · 659-70-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1)
EPAの化学物質情報: 3 · 3-Methylbutyl isovalerate (659-70-1)

化学的性質

化学的特性Isoamyl isovalerate has a fruity, sweet, apple, apricot, mango-characteristic fruity odor and sweet-apple-like flavor.

安全と法規制

GHS分類

GHS Classification · 4 件

This chemical does not meet GHS hazard criteria for 0.7% (12 of 1739) of reports.

H411 (97.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1739 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 3-methyl-, 3-methylbutyl ester

Regulation (EC) No 1831/2003 (amended)

REACH registered substance: 3-methylbutyl isovalerate (EC: 211-536-1)

Butanoic acid, 3-methyl-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 3-methylbutyl ester: Human health tier I assessment

Hazard Classes and CategoriesAquatic Chronic 2 (97.1%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: NY1508000
毒性: LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code: 2915 60 90
risk_code: 36/37/38
化審法: (2)-776
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Aquatic Chronic 2
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 · 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 InformationButanoic acid, 3-methyl-, 3-methylbutyl ester: ACTIVE

応用分野 · 5 件

用途医薬原料、果実エッセンス

説明Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.

天然物の起源Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.

使用As apple essence for flavoring liqueurs and candy.

一般的な説明Isoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.

調製方法

3-Methylbutyl 3-methylbutanoate can be produced by:1) direct esterification of iso-Amyl alcohol with iso-Valerie acid under azeotropic conditions. 2) controlled oxidation of iso-Amyl alcohol with Potassium bichromate-Sulfuric acid mixture.

製造方法By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen

上流・下流製品情報

上流原料

イソバレルアルデヒド発煙硫酸ジクロロカルシウムウラン重クロム酸カリウム -3-pentanol フ-ゼル油 3-メチル-1-ブタノール 1-[(2S)-3-(アセチルチオ)-2-メチルプロピオニル]-L-プロリン水和物

下流製品

1-ブロモ-3-メチルブタンイソアミルエーテルイソ吉草酸メチル