Propyl isobutyrate
Basic information
- CAS
644-49-5- Standard SMILES
CCCOC(=O)C(C)C- InChIKey
AZFUASHXSOTBNU-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
Propyl 2-methylpropanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Propyl isobutyrate
- IUPAC
- propyl 2-methylpropanoate
- English name
- ISOBUTYRIC ACID N-PROPYL ESTER
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
PROPYL ISOBUTYRATEPropyl 2-methylpropanoateIsobutyric acid, propyl esterIsobutyric acid n-propyl esterPropanoic acid, 2-methyl-, propyl esterPropyl isobutanoaten-Propyl isobutyraten-Propyl 2-methylpropanoateFEMA No. 2936UNII-Q0080Q3HHPPropyl isobutyrate (natural)Q0080Q3HHP
Show more names
FEMA 2936Propyl isobutyrate >=99.0%PropylIsobutyrate>PROPYL ISOBUTYRATE >=97%isobutyricacidpropylester
n-Propyl iso-butyrateEINECS 211-417-4NSC-406702AI3-06018PROPYL ISOBUTYRATE [FHFI]DTXSID30214653NSC 406702RefChem:176497
Database identifiers
- CAS
644-49-5- PubChem CID
- 12571
- DTXSID
DTXSID30214653- ChEBI
CHEBI:89857- UNII
- Q0080Q3HHP
- EC Number
- 211-417-4
- Nikkaji
- J47.189E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 86.9
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.860-0.864 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in organic solvents, alcohol; insoluble in water
(in ethanol)
Boiling Point
133.00 to 134.00 °C. @ 760.00 mm Hg
134 °C (752 mm Hg)
Refractive Index1.395-1.396
Physical Descriptioncolourless liquid/pineapple odour
Physicochemical properties
- Melting point
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 157 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, propyl ester
Propanoic acid, 2-methyl-, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in several natural products including apple, olive, spineless monkey orange, Gruyere de Comte cheese, honey, hop oil, olives and Roman chamomile oil.
UsesPropyl Isobutyrate finds some use in flavor compositions for imitation Apple, Banana, Gooseberry, Apricot, Mirabelle, Pineapple, Plum, Strawberry, etc. and will constitute about 5 to 25 ppm of the finished product.
Preparation methods
PreparationFrom propyl alcohol and isobutyric acid in benzene solution in the presence of concentrated H2SO4.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Propyl 2-methylpropanoate is a carboxylic ester.
Suppliers
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Related reactions
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Compound notes
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