Basic information
- CAS
637-78-5- Standard SMILES
CCC(=O)OC(C)C- InChIKey
IJMWOMHMDSDKGK-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
Isopropyl propionate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
Names & identifiers
- Preferred name
- Isopropyl propionate
- IUPAC
- propan-2-yl propanoate
- English name
- ISOPROPYL PROPIONATE
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
ISOPROPYL PROPIONATE637-78-5Propanoic acid, 1-methylethyl esterIsopropyl propanoatepropan-2-yl propanoatePropionic acid, isopropyl ester1-Methylethyl propanoateiso-Propyl propanoateFEMA No. 2959iso-Propyl n-propionateUNII-NGB0AK08T9NGB0AK08T9
Show more names
Propanoic acid isopropyl esterlsopropyl propionateIsopropylPropionate>Isopropylpropionate,98%
2-propyl propionateiso-propyl propionateC2H5C(O)OCH(CH3)2Isopropyl ester of propanoic acidEINECS 211-300-8DTXSID6060927FEMA 2959ISOPROPYL PROPIONATE [FHFI]
Database identifiers
- CAS
637-78-5- PubChem CID
- 12508
- DTXSID
DTXSID6060927- ChEBI
CHEBI:89827- UNII
- NGB0AK08T9
- EC Number
- 211-300-8
- Nikkaji
- J47.182H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 3rd degree
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Isopropyl propionate) -> IFRA transparency List
LogP1.57
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.869 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
5.95 mg/mL at 25 °C
completely miscible with alcohol and diluted alcohol
(in ethanol)
Boiling Point
108.00 to 111.00 °C. @ 760.00 mm Hg
108-111 °C
Refractive Index1.384-1.390
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
Danger
H225: Highly Flammable liquid and vapor [Danger 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)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger 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)
Hazard information
Regulatory Information
Chemical: Propanoic acid, 1-methylethyl ester
Isopropyl propionate: 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.
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 InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
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)]:
· May cause toxic effects if inhaled or absorbed through skin.
DOT ID and Guide2409 129
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, 1-methylethyl ester: ACTIVE
Applications
DescriptionIsopropyl propionate has a bittersweet taste reminiscent of plum. May be synthesized by direct esterification in benzene solution and in the presence of p-toluenesulfonic acid.
OccurrenceReported found in raspberry, currant, kumquat peel oil, papaya and plum brandy
UsesIsopropyl propionate is probably not used in perfumes. It finds some use in flavor compositions, mainly in fruit complexes, “tutti-frutti’’-types, Rum imitation, etc. It produces great “lift” to the flavor and is quite compatible with most fruit flavors. The concentration used is about 10 to 50 ppm in the finished product.
General DescriptionA colorless liquid. Flash point near 30°F. Boiling point near 280°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
Preparation methods
PreparationBy direct esterification in benzene solution and in the presence of p-toluenesulfonic acid
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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