Basic information
- CAS
540-42-1- Standard SMILES
CCC(=O)OCC(C)C- InChIKey
FZXRXKLUIMKDEL-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
Isobutyl propionate appears as a colorless liquid. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
Names & identifiers
- Preferred name
- Isobutyl propionate
- IUPAC
- 2-methylpropyl propanoate
- English name
- Isobutyl propionate
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
Isobutyl propionate540-42-1Isobutyl propanoate2-METHYLPROPYL PROPANOATEPropanoic acid, 2-methylpropyl esterPropionic acid, isobutyl esterFEMA No. 22128Q382JSY9TNSC-8450DTXSID8060240RefChem:149098DTXCID0041565
Show more names
FEMA 2212i-ButylpropionatIsobutylpropionatBUTYL ISO, PROPIONATEIsobutylPropionate>iso-Butyl n-propionate
208-746-0Propionic Acid Isobutyl Ester2-Methylpropyl propionate2-Methyl-1-propyl propanoateiso-Butyl n-propionateMFCD00009307Isobutyl ester of propanoic acidWE(3:0(2Me)/3:0)
Database identifiers
- CAS
540-42-1- PubChem CID
- 10895
- DTXSID
DTXSID8060240- ChEBI
CHEBI:88813- UNII
- 8Q382JSY9T
- EC Number
- 208-746-0
- Nikkaji
- J47.187I
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
- 9
- Formal charge
- 0
- Complexity
- 86.9
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.861-0.867
Flavoring AgentsEU Flavoring substances
Solubility
1700 mg/L @ 25 °C (exp)
miscible with alcohol; soluble in most organic solvents; insoluble in water
(in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 60.00 mm Hg
137-138 °C
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
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1504) of reports.
Warning
H226 (99.3%): 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 1504 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methylpropyl ester
Propanoic acid, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methylpropyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Isobutyl propionate: 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-methylpropyl 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)]:
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 2-methylpropyl ester: ACTIVE
Applications
OccurrenceReported found in grapes, hop oil, apple, pear, rum, apricot, melon, Gruyere and Parmesan cheese, cider, mushroom, quince, Bourbon vanilla and spineless monkey orange
Usesmanufacture of fruit essences.
General DescriptionA colorless liquid. Flash point of 86°F. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
Preparation methods
PreparationBy direct esterification or by reacting propionyl chloride with isobutyl alcohol in the presence of Mg dust in ether solution.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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