Basic information
- CAS
105-01-1- Standard SMILES
CC(C)COC(=O)CCc1ccco1- InChIKey
SVDPTFHRRNUNRS-UHFFFAOYSA-N- Molecular formula
- C11H16O3
- Average molar mass
- 196.24 g/mol
- Monoisotopic mass
- 196.10994437
Overview
Isobutyl 2-furanpropionate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isobutyl-2-furanpropionate
- IUPAC
- 2-methylpropyl 3-(furan-2-yl)propanoate
- English name
- Isobutyl furfurylacetate
- Molecular formula
- C11H16O3
- Molecular weight
- 196.24
Names & synonyms
105-01-1Isobutyl furfurylacetateIsobutyl 2-furanpropionate2-methylpropyl 3-(furan-2-yl)propanoate2-Methylpropyl 2-furanpropanoateIsobutyl-2-furanpropionateIsobutyl 3-(2-furyl)propanoateIsobutyl furan-2-propionateFEMA No. 21982-Furanpropanoic acid, 2-methylpropyl esterIsobutyl 3-(2-furan)propionate2-FURANPROPIONIC ACID, ISOBUTYL ESTER
Show more names
FEMA 2198isobutylfuran-2Isobutyl furyi propionateISOBUTYL FURYL PROPIONATEisobutylfuran-2-propionateISOBUTYL3-(2-FURYLPROPIONATE)ISOBUTYL3-(2-FURAN)PROPIONATE
VTW5O0BY7TEINECS 203-261-0BRN 4991049DTXSID4051532ISOBUTYL-2-FURANPROPIONATE [FHFI]RefChem:791643DTXCID5030084203-261-0
Database identifiers
- CAS
105-01-1
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isobutyl 3-(2-furan)propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.007-1.013
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Very slightly soluble in water
Soluble (in ethanol)
Boiling Point
105.00 °C. @ 3.00 mm Hg
105 (3 mm Hg)
Refractive Index1.531-1.537
Physical DescriptionColourless to pale, straw-yellow liquid; Fruity, winey, brandy-like aroma
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
This chemical does not meet GHS hazard criteria for 88.8% (308 of 347) of all reports.
Warning
H302 (11.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 347 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Furanpropanoic acid, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furanpropanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Furanpropanoic acid, 2-methylpropyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (11.2%)
Safety data
- tsca
- TSCA listed
- Toxicity
- rabbit,LD50,skin,2gm/kg (2000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 835, 1979.
- risk_code
- 22-27
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T+
- safety_code
- 28-36/37-45
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Furanpropanoic acid, 2-methylpropyl ester: ACTIVE
Applications
DescriptionIsobutyl 2-furanpropionate has a fruity, winey, brandy-like odor and a pungent taste above 50 ppm. It has a sweet, dry, brandy flavor at low levels. May be synthesized by esterification of 2 -furanpropionic acid with isobutanol.
UsesIsobutyl furfurylacetate is a food flavoring that is permitted for use.
Preparation methods
PreparationBy esterification of 2-furanpropionic acid with isobutanol
Upstream & downstream products
Upstream raw materials
Suppliers27 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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