Basic information
- CAS
106-36-5- Standard SMILES
CCCOC(=O)CC- InChIKey
MCSINKKTEDDPNK-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
Propyl propionate is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a biomarker, a fungal metabolite, a human metabolite and a rat metabolite. It is functionally related to a propan-1-ol.
Names & identifiers
- Preferred name
- Propyl propionate
- IUPAC
- propyl propanoate
- English name
- Propyl propionate
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
PROPYL PROPIONATEPropyl propanoaten-Propyl propionatePropanoic acid, propyl estern-Propyl propanoatePropionic acid, propyl estern-Propyl n-propionatePropylester kyseliny propionoveFEMA No. 2958Propyl propionate (natural)Propionic acid n-propyl esterNSC 72022
Show more names
FEMA 2958Propionoic aciPROPYLPROPANOATE1-propylpropanoatePropyl phenylacetatPropylPropionate>Propyl propionate 99%
Propyl ester of propanoic acidDTXSID4042337Propyl-propanoateUNII-G09TRV00GKEINECS 203-389-7G09TRV00GKPropylester kyseliny propionove [Czech]BRN 1699993
Database identifiers
- CAS
106-36-5- PubChem CID
- 7803
- DTXSID
DTXSID4042337- ChEMBL
CHEMBL3185284- ChEBI
CHEBI:89828
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 68.9
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Propyl propionate) -> IFRA transparency List
LogP1.71
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.879
Flavoring AgentsEU Flavoring substances
Solubility
5.3 mg/mL at 25 °C
miscible with alcohol, ether, propylene glycol; soluble 1 ml in 200 ml water
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
122.00 to 124.00 °C. @ 760.00 mm Hg
122-124 °C
Melting Point-75.9 °C
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: Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.6% (11 of 1970) of reports.
Warning
H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
Hazard information
Regulatory Information
Chemical: Propanoic acid, propyl ester
Propanoic acid, propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, propyl 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)
REACH registered substance: Propyl propionate (EC: 203-389-7)
Propyl propionate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Flam. Liq. 3 (99.2%)
Flammable liquid - category 3
Flam. Liq. 3
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UF7100000
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
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, propyl ester: ACTIVE
Applications
OccurrenceReported found among the volatile constituents of grape var. white sauvignon. Also reported found in fresh apple, apple juice, apricot, melon, papaya, pear, Gruyere de Comte cheese, rum, cider, popcorn, durian, olive, malt whiskey and coffee.
UsesPropyl propionate is a general reagent which can be used in various transesterification reactions. It is used as Solvent for nitrocellulose, paints, varnishes, lacquers, coating agents.
General DescriptionPropyl propionate and water mixtures can be separated by pervaporation using PEBA membranes. The diffusivity of pure propyl propionate in the PEBA membrane is about 28 times higher than pure water diffusivity.
Preparation methods
Propyl propionate was synthesized by esterification of propyl alcohol with the corresponding acid in the presence of concentrated H2SO4, or in the presence of BF3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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