Ethyl isobutyrate
Basic information
- CAS
97-62-1- Standard SMILES
CCOC(=O)C(C)C- InChIKey
WDAXFOBOLVPGLV-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
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.
Names & identifiers
- Preferred name
- Ethyl isobutyrate
- IUPAC
- ethyl 2-methylpropanoate
- English name
- Ethyl isobutyrate
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
ETHYL ISOBUTYRATE97-62-1Ethyl 2-methylpropanoateEthyl isobutanoatePropanoic acid, 2-methyl-, ethyl esterEthyl 2,2-dimethylacetateEthyl 2-methylpropionateIsobutyric acid, ethyl esterFEMA No. 24289A9661LN4HNSC-97194DTXSID7047728
Show more names
Ethyl methylpropanoateFEMA 2428Ethyl-2-methylproanoateEthylisobutyrat
CHEBI:87303RefChem:138960DTXCID6027717202-595-4Isobutyric acid ethyl esterEthylisobutyratePropionic acid, 2-methyl-, ethyl esterEthyl iso-butyrate
Database identifiers
- CAS
97-62-1- PubChem CID
- 7342
- DTXSID
DTXSID7047728- ChEMBL
CHEMBL295870- ChEBI
CHEBI:87303- UNII
- 9A9661LN4H
- EC Number
- 202-595-4
- Nikkaji
- J3.222K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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]
Hazard information
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.
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
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
Applications
UsesUsed as food essence and flavoring, mainly used in the preparation of cream and strawberry, cherry and other fruit essences. It can also be used as raw flavoring in cigarettes, daily chemical products and other products. At the same time, it is also an excellent organic solvent.
OccurrenceReported 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.
UsesIt is employed to make flavoring compounds and essences, as a flavoring agent and to flavor animal feeds.
UsesEthyl 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.
Related reactions
175 records
Compound notes
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