Octyl isovalerate
Basic information
- CAS
7786-58-5- Standard SMILES
CCCCCCCCOC(=O)CC(C)C- InChIKey
FUBGRVHGQADOJI-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Overview
Octyl 3-methyl-butanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl isovalerate
- IUPAC
- octyl 3-methylbutanoate
- English name
- FEMA 2814
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Octyl isovalerate7786-58-5Octyl isopentanoateIsovaleric acid, octyl esterOctyl isovalerianateOctyl 3-methylbutyrateButanoic acid, 3-methyl-, octyl esterENT 30598FEMA No. 2814TR83HG1KKXOctyl isovalerate (natural)EINECS 232-100-7
Show more names
FEMA 2814n-Octyl-IsovalerateOctyl 3-methyl butyrateOctyl-3-methylbutanoateOCTYL ISOVALERATE 98+%n-Octyl-3-methyl butyrate
NSC 21891NSC-21891AI3-30598DTXSID9064847N-OCTYL ISOVALERATE [FHFI]Isovaleric acid, octyl ester (8CI)RefChem:856094N-OCTYL ISOVALERATE
Database identifiers
- CAS
7786-58-5- PubChem CID
- 228769
- DTXSID
DTXSID9064847- ChEBI
CHEBI:180099- UNII
- TR83HG1KKX
- EC Number
- 232-100-7
- Nikkaji
- J183.050C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Octyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.86 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
249.00 to 251.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.418-1.420
Physical Descriptioncolourless liquid/apple-pineapple 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, 3-methyl-, octyl ester
Butanoic acid, 3-methyl-, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, octyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- Storage Class
- 12 - Non Combustible Liquids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, octyl ester: ACTIVE
Applications
DescriptionOctyl isovalerate has a strong odor reminiscent of fatty aldehyde with an apple-pineapple undertone. May be prepared by esterification of n-octanol with isovaleric acid.
OccurrenceReported found among the volatile constituents of the aroma of fresh Florida orange juice and babaco fruit (Carica pentagona Heilborn).
Preparation methods
PreparationBy esterification of n-octanol with isovaleric acid.
Additional notes
DefinitionChEBI: Octyl 3-methyl-butanoate is a carboxylic ester.
Suppliers
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Related reactions
0 records
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Compound notes
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