Basic information
- CAS
626-82-4- Standard SMILES
CCCCCC(=O)OCCCC- InChIKey
RPRPDTXKGSIXMD-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
Butyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has a role as an insect attractant, a flavouring agent, a plant metabolite and a human metabolite. It is a volatile organic compound and a hexanoate ester. It is functionally related to a butan-1-ol.
Names & identifiers
- Preferred name
- Butyl hexanoate
- IUPAC
- butyl hexanoate
- English name
- Butyl hexanoate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Butyl hexanoate626-82-4Hexanoic acid, butyl esterN-BUTYL HEXANOATEFEMA No. 2201NSC-4022DTXSID8060824CHEBI:89561RefChem:1080385DTXCID0043422210-964-6Butyl caproate
Show more names
FEMA 2201NSC 4022Buryl HexanoateButyl-n-hexanoateButylHexanoate>n-Butyl n-hexanoate
Hexanoic Acid Butyl Estern-Caproic acid n-butyl estern-Butyl caproaten-Butyl n-hexanoateButyl ester of hexanoic acidMFCD00053804n-Caproic acid-n-butyl esterWE(4:0/6:0)
Database identifiers
- CAS
626-82-4- PubChem CID
- 12294
- DTXSID
DTXSID8060824- ChEBI
CHEBI:89561- UNII
- EBK588Q27T
- EC Number
- 210-964-6
- Nikkaji
- J510J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8623
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
208.00 °C. @ 760.00 mm Hg
208 °C
Melting Point-68.4 °C
Refractive Index1.414-1.417
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
This chemical does not meet GHS hazard criteria for 100% (141 of 141) of all reports.
Not Classified
Aggregated GHS information provided per 141 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, butyl ester
Hexanoic acid, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, butyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO6950000
- hs_code
- 29156000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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, butyl ester: ACTIVE
Applications
OccurrenceReported found in fresh apple, apple juice, apricot, banana and orange juice.
UsesButyl Hexanoate is used in preparation of low viscosity and high flammability ester synthetic oil.Sweet fruity Pineapple-like taste in aqueous media. Used in flavor compositions for imitation Butter, Pineapple, Rum, and in Butterscotch type flavor, etc. Concentrations are usually about 10 ppm in the finished product.
General DescriptionButyl hexanoate is an aliphatic ester that can be used as a flavoring agent. It is one of the main volatile compounds found in apples. Along with red sticky sphere traps, butyl hexanoate can also act as an odor lure for apple maggot flies.
Preparation methods
PreparationBy esterification of hexanoic acid with n-butyl alcohol in benzene solution in the presence of p-toluene sulfonic acid; it is also formed in the fermentation of carbohydrates yielding n-butyl alcohol and acetone.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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