Basic information
- CAS
97-87-0- Standard SMILES
CCCCOC(=O)C(C)C- InChIKey
JSLCOZYBKYHZNL-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Butylisobutyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Butyl isobutyrate
- IUPAC
- butyl 2-methylpropanoate
- English name
- Butyl isobutyrate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Butyl isobutyrate97-87-0Butyl 2-methylpropanoateButyl isobutanoatePropanoic acid, 2-methyl-, butyl esterIsobutyric acid, butyl estern-Butyl isobutyrateFEMA No. 2188MFCD00048773PW9UJ5C0F3Isobutyric acid n-butyl esterButyl ester of 2-methylpropanoic acid
Show more names
FEMA 2188Propanoicacid,2-methyl-,butylesterButylisobutyratBUTYL-ISOBUTYRATbutylisobutanoateButylIsobutyrate>
Butyl isobutyrate; n-Butyl isobutyrateBUTYLISOBUTYRATEButyl isobutyrate (natural)Isobutyric Acid Butyl EsterEINECS 202-614-6UNII-PW9UJ5C0F3AI3-24261Isobutyric acid, butyl ester (6CI,7CI,8CI)
Database identifiers
- CAS
97-87-0- PubChem CID
- 7353
- DTXSID
DTXSID9073888- ChEBI
CHEBI:179935- UNII
- PW9UJ5C0F3
- EC Number
- 202-614-6
- Nikkaji
- J361A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.4
Experimental & physicochemical properties
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.859-0.864
Flavoring AgentsEU Flavoring substances
Solubility
miscible in alcohol, ether, most fixed oils; insoluble in glycerin, propylene glycol, water
1 ml in 7 ml 60% alcohol (in ethanol)
Boiling Point
156.00 to 158.00 °C. @ 760.00 mm Hg
166 °C
Melting Point< 25 °C
Refractive Index1.401-1.404
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
Warning
H226 (100%): Flammable liquid and vapor [Warning 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 1641 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, butyl ester
Propanoic acid, 2-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, butyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- rtecs
- UA2466945
- ridadr
- UN 3272 3/PG 3
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported present in Roman chamomile essential oil, papaya, quince, apple, honey, apricot, banana and cheeses.
UsesButyl isobutyrate is used in flavor compositions for imitation Apple, Apricot, Banana, Arak, Butter, Cherry, Ginger, Gooseberry, Hop, Melon, Blackberry, Orange, Peach, Pineapple, Raspberry, Strawberry, Tangerine, etc. Concentrations in the finished product are normally about 40 ppm, except in chewing gum - up to 2000 ppm, (Juicy-fruit and Tuttifrutti type of flavors for chewing gum).
Preparation methods
PreparationPrepared from the corresponding acid and n-butyl alcohol by esterification in the presence of concentrated H2SO4 with or without solvent (boiling benzene). Or Butyl isobutyrate is formed by direct esterificalion of n-Butyl alcohol with iso-Butyric acid under azeotropic conditions.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
Loading…