Decyl butyrate
Basic information
- CAS
5454-09-1- Standard SMILES
CCCCCCCCCCOC(=O)CCC- InChIKey
PUCQHFICPFUPKW-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893013
Overview
Decyl butyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Decyl butyrate
- IUPAC
- decyl butanoate
- English name
- FEMA 2368
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
Decyl butyrateDecyl butanoateButanoic acid, decyl ester5454-09-1Butyric acid, decyl esterENT 30734FEMA No. 2368NSC-230615092J5M42WDECYL BUTYRATE [FHFI]DTXSID4063903WE(10:0/4:0)
Show more names
FEMA 2368ecylbutanoate1-DECYLBUTYRATEFEMA 2368 USP/EP/BPbutanoicacid,decylester
Butyric acid, decyl ester (8CI)EINECS 226-700-8NSC 23061AI3-30734RefChem:585562DTXCID3041740226-700-81298317
Database identifiers
- CAS
5454-09-1- PubChem CID
- 229387
- DTXSID
DTXSID4063903- ChEBI
CHEBI:179779- UNII
- 5092J5M42W
- EC Number
- 226-700-8
- Nikkaji
- J183.070H
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8617 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
134.00 to 135.00 °C. @ 8.00 mm Hg
270 °C
Refractive Index1.4245-1.43977
Physical Descriptionoily liquid with an ethereal, apricot odour
Physicochemical properties
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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, decyl ester
Butanoic acid, decyl ester: 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 human health
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, decyl ester: ACTIVE
Applications
OccurrenceReported found in strawberry fruit, barbaco fruit (Carica pentagona Heilbron), blue cheese and white wine.
Preparation methods
PreparationBy esterification of the acid with the alcohol in the presence of concentrated H2SO4.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Decyl butyrate is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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