Basic information
- CAS
32665-23-9- Standard SMILES
CC(C)CC(=O)OC(C)C- InChIKey
ZOIRKXLFEHOVER-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Isopropyl 3-methylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isopropyl isovalerate
- IUPAC
- propan-2-yl 3-methylbutanoate
- English name
- FEMA 2961
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Isopropyl isovalerateIsopropyl 3-methylbutanoateIsopropyl isopentanoateIsopropyl isovalianateiso-Propyl iso-valerate1-Methylethyl 3-methylbutanoateIsopropyl 3-methylbutyrateButanoic acid, 3-methyl-, 1-methylethyl esterFEMA No. 2961Isovaleric acid, isopropyl esterUNII-7EVG31L4J87EVG31L4J8
Show more names
Isovaleric acid isopropyl esterPropane,2-isocyanoFEMA 2961 USP/EP/BP3-methyl-butyricacidisopropylester3-methyl-butanoicaci1-methylethylester
EINECS 251-145-3AI3-33617DTXSID6067707FEMA 2961ISOPROPYL ISOVALERATE [FHFI]RefChem:149824Isopropyl 3-methylbutanoic acidDTXCID9038553
Database identifiers
- CAS
32665-23-9- PubChem CID
- 61914
- DTXSID
DTXSID6067707- ChEBI
CHEBI:179939
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 106
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.848-0.853 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in most organic solvents
(in ethanol)
Boiling Point
142.00 °C. @ 760.00 mm Hg
68-70 °C ( 55 mm Hg)
Refractive Index1.394-1.399
Physical Descriptioncolourless to pale yellow liquid
Physicochemical properties
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 116 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 1-methylethyl ester
Butanoic acid, 3-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 1-methylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
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-, 1-methylethyl ester: INACTIVE
Applications
DescriptionIsopropyl isovalerate has an ether-like odor similar to the rc-propyl ester and a sweet, apple-like taste. May be prepared from isobutene and isopropyl alcohol in the presence of CO and HF under pressure.
UsesIsopropyl 3-methylbutanoate is rarely used in perfumes. Traces may be used as part of topnote compositions for floral bases. It finds some use in imitation Pineapple, and as refreshing note in Nut flavors, where most of the active ingredients have rather heavy aroma. It brings a pleasant lift to such flavor types, and its fruity contribution may be kept at a minimum by proper dosage. Concentrations of this ester in consumer products are usually about 5 to 15 ppm.
Preparation methods
PreparationFrom isobutene and isopropyl alcohol in the presence of CO and HF under pressure
Upstream & downstream products
Upstream raw materials
Suppliers
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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