Basic information
- CAS
105-68-0- Standard SMILES
CCC(=O)OCCC(C)C- InChIKey
XAOGXQMKWQFZEM-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Isoamyl propanoate is a propanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.
Names & identifiers
- Preferred name
- Isoamyl propionate
- IUPAC
- 3-methylbutyl propanoate
- English name
- Isoamyl propionate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Isoamyl propionate105-68-03-Methylbutyl propanoateISOAMYL PROPANOATEIsopentyl propanoateIsopentyl propionate3-Methylbutyl propionateIsopentyl alcohol, propionate1-Butanol, 3-methyl-, propanoateiso-Pentyl propionatePropionic acid, isopentyl ester3-Methyl-1-butyl propanoate
Show more names
isoamylFEMA 2082AMYL PROPIONATEISOAMYLPROPIONATisoamyl proionate
1-Butanol, 3-methyl-, 1-propanoateFEMA No. 2082NSC 7932iso-Amyl n-propionateMFCD00048611NSC-79322A8739M82ZWE(4:0(3Me)/3:0)
Database identifiers
- CAS
105-68-0- PubChem CID
- 7772
- DTXSID
DTXSID5047613- ChEBI
CHEBI:87419- UNII
- 2A8739M82Z
- EC Number
- 203-322-1
- Nikkaji
- J2.852E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.866-0.871
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water
1ml in 3ml 70% ethanol (in ethanol)
Boiling Point
159.00 to 161.00 °C. @ 760.00 mm Hg
160 °C
Refractive Index1.405-1.409
Physical Description
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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Warning
H226 (> 99.9%): 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)
Hazard information
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, propanoate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Isopentyl propionate (EC: 203-322-1)
1-Butanol, 3-methyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, propanoate: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquid - category 3
Flam. Liq. 3
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NT0190000
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29155000
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1-Butanol, 3-methyl-, 1-propanoate: ACTIVE
Applications
DescriptionIsoamyl propionate has an apricot-pineapple odor. The taste is somewhat harsh when freshly distilled but subsequently yields apleasant apricot-plum bittersweet flavor. May be prepared by esterification of propionic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
OccurrenceReported found in Bulgarian peppermint, cocoa, apple, melon, tomato, Camembert and Gruyere cheese, hop oil, beer, cognac, rum, cider, red and white wine, apple wine and brandy, cherimoya and custard apple
UsesPerfumes, lacquers, flavors.
Preparation methods
PreparationBy esterification of propionic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…