基本情報
- 標準SMILES
CCOC(=O)C(C)C- InChIKey
WDAXFOBOLVPGLV-UHFFFAOYSA-N- 分子式
- C6H12O2
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.08372962
概要
Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.
名称と識別子
- 優先名称
- Ethyl isobutyrate
- IUPAC
- ethyl 2-methylpropanoate
- 現地名
- イソ酪酸エチル
- 英語名
- Ethyl isobutyrate
- 分子式
- C6H12O2
- 分子量
- 116.16
名称と別名
ETHYL ISOBUTYRATE97-62-1Ethyl 2-methylpropanoateEthyl isobutanoatePropanoic acid, 2-methyl-, ethyl esterEthyl 2,2-dimethylacetateEthyl 2-methylpropionateIsobutyric acid, ethyl esterFEMA No. 24289A9661LN4HNSC-97194DTXSID7047728
名称をさらに表示
イソ酪酸エチルエチルイソブチレ-ト2-メチルプロパン酸エチルエチル=イソブチラートエチル 2-メチルプロパノアート2-メチルプロピオン酸エチルEthyl methylpropanoateFEMA 2428Ethyl-2-methylproanoateEthylisobutyrat
CHEBI:87303RefChem:138960DTXCID6027717202-595-4Isobutyric acid ethyl esterEthylisobutyratePropionic acid, 2-methyl-, ethyl esterEthyl iso-butyrate
データベース識別子
- CAS
97-62-1- PubChem CID
- 7342
- DTXSID
DTXSID7047728- ChEMBL
CHEMBL295870- ChEBI
CHEBI:87303- UNII
- 9A9661LN4H
- EC Number
- 202-595-4
- Nikkaji
- J3.222K
物性
構造計算による物性
- XLogP
- 1.5
- 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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 76.6
実験および物理化学的性質
Chemical Classes
Other Classes -> Esters, Other
Flammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List
LogP1.55
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.868
Flavoring AgentsEU Flavoring substances
Solubility
very soluble in ether
1 ml in 1 ml 95% alcohol (in ethanol)
Flash Pointless than 70 °F (NFPA, 2010)
Boiling Point
112.00 to 113.00 °C. @ 760.00 mm Hg
112-113 °C
Melting Point-88.2 °C
物理化学的性質
- 融点
- -88 °C · -88°C
- 沸点
- 112 · 112-113 °C (lit.)
- 比重(密度)
- 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
- 蒸気密度
- 4.01 · 4.01 (vs air)
- 蒸気圧
- 40 mm · 40 mm Hg ( 33.8 °C)
- 屈折率
- 20 · n20/D 1.387(lit.)
- FEMA
- 2428 · 2428 | ETHYL ISOBUTYRATE
- 闪点
- 57 °F · 57 °F
- 貯蔵温度
- Flammables area
- 溶解性
- アルコール：混和性（点灯）
- 外見
- 液体
- 色
- 無色透明
- 臭い (Odor)
- 10 %。甘い空気のようなフルーティーなアルコールのフーゼル · ジプロピレングリコール中10.00%。甘い空気のようなフルーティーなアルコールのフーゼル ラミー
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- 臭気閾値(Odor Threshold)
- 0.000022 ppm · 0.000022ppm
- 水溶解度
- 混和しないか、水に混ざりにくい。アルコールに可溶。
- Merck
- 14 · 14,3814
- JECFA Number
- 186 · 186
- BRN
- 773846 · 773846
- Henry's Law Constant
- 1.5 · 1.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- 安定性
- Volatile
- 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/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
- InChIKey
- WDAXFOBOLVPGLV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C)C
- LogP
- 1.8 at · 1.8 at 22.9℃
- CAS データベース
- 97 · 97-62-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Propanoic acid, 2-methyl-, ethyl ester(97-62-1)
- EPAの化学物質情報
- Ethyl isobutyrate (97-62-1)
化学的性質
化学的特性Ethyl isobutyrate has a fruity aromatic odor.
安全と法規制
GHS分類
GHS Classification
Danger
H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388
Ethyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, ethyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Hazards SummaryA moderate skin irritant; Intraperitoneal LD50 (mouse) = 800 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
DOT ID and Guide2385 129
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
An ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
DOT Hazard Classification
Ethyl isobutyrate
UN2385
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsHighly flammable. Insoluble in water.
安全と保護具
Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ4675000
- ridadr
- UN 2385
- hs_code
- 29156000
- risk_code
- 11-36/37/38
- 化審法
- (2)-779
- 消防法
- 危-4-1-II
- hazard_code
- F,Xi
- safety_code
- 16-26-36-36/37/39
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Uses
Used to make flavoring compounds and essences; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]
Farming (Feed Additives) [Category: Industry]
Household ProductsInformation on 2 consumer products that contain Ethyl Isobutyrate 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, 2-methyl-, ethyl ester: ACTIVE
応用分野
用途香味料、香料の製造
天然物の起源Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.
使用Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.
一般的な説明Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.
調製方法
製造方法By esterification of ethanol with isobutyric acid under azeotropic conditions.
純化方法Wash the ester with aqueous 5% Na2CO3, then with saturated aqueous CaCl2. Dry it over CaSO4 and distil. [Beilstein 1 IV 846.]
上流・下流製品情報
上流原料
下流製品
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補足説明
定義ChEBI: Ethyl isobutyrate is a fatty acid methyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has a role as a metabolite. It is functionally related to an isobutyric acid.
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