Basic information
- CAS
626-77-7- Standard SMILES
CCCCCC(=O)OCCC- InChIKey
HTUIWRWYYVBCFT-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It is functionally related to a propan-1-ol.
Names & identifiers
- Preferred name
- Propyl hexanoate
- IUPAC
- propyl hexanoate
- English name
- Caproic acid propyl ester
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
PROPYL HEXANOATEPropyl caproateHexanoic acid, propyl esterFEMA No. 2949Propyl hexanoate (natural)UNII-30A840S94UEINECS 210-963-0NSC 53784NSC-5378430A840S94U1-PROPYL N-CAPROATEAI3-06014
Show more names
Natural Propyl CaproateN-PROPYL CAPROATEN-PROPYL HEXANOATEPropylHexanoate>N-PROPYL N-CAPROATE
DTXSID3060823CHEBI:87365FEMA 2949Propyl caproic acidPropyl hexanoic acidCaproate propyl esterHexanoate propyl esterPropionyl hexanoic acid
Database identifiers
- CAS
626-77-7- PubChem CID
- 12293
- DTXSID
DTXSID3060823- ChEBI
CHEBI:87365- UNII
- 30A840S94U
- EC Number
- 210-963-0
- Nikkaji
- J44.126K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 99.7
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Propyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.865-0.871
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
184.00 to 187.00 °C. @ 760.00 mm Hg
187 °C
Melting Point-69 °C
Refractive Index1.409-1.413
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 55.8% (77 of 138) of all reports.
Warning
H226 (42%): 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 138 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, propyl ester
Hexanoic acid, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (42%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29159000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3.2
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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 InformationHexanoic acid, propyl ester: ACTIVE
Applications
Usesn-Propyl hexanoate is a solvent for polar compounds and a fragrance used to replicate fruit scents and as. It is mostly used in imitation Pineapple, Blackberry, Plum, Cherry, etc., in concentrations equivalent to about 2 to 10 ppm in the finished consumer product.
Preparation methods
PreparationBy esterification of hexanoic acid with propyl alcohol in benzene solution 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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