Octyl 2-methylbutyrate
Basic information
- CAS
29811-50-5- Standard SMILES
CCCCCCCCOC(=O)C(C)CC- InChIKey
BCOJVEMHTBSAOE-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Overview
Octyl 2-methylbutyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl 2-methylbutyrate
- IUPAC
- octyl 2-methylbutanoate
- English name
- FEMA 3604
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Octyl 2-methylbutyrateOctyl 2-methylbutanoateButanoic acid, 2-methyl-, octyl estern-Octyl 2-methyl butyrateButyric acid, 2-methyl-, octyl esterFEMA No. 3604Ent 33625UNII-GY247262WXn-octyl 2-methylbutanoateGY247262WXEINECS 249-872-6AI3-33625
Show more names
FEMA 3604OCTYL-2-METHYLBUTYRATE
OCTYL 2-METHYLBUTYRATE [FHFI]RefChem:167864(+-)-OCTYL 2-METHYLBUTYRATEOCTYL 2-METHYLBUTYRATE, (+-)-249-872-6BCOJVEMHTBSAOE-UHFFFAOYSA-N29811-50-5Octyl 2-Methyl Butyrate
Database identifiers
- CAS
29811-50-5- PubChem CID
- 520455
- DTXSID
DTXSID40865514- ChEBI
CHEBI:89870- UNII
- GY247262WX
- EC Number
- 249-872-6
- Nikkaji
- J183.084H
Properties
Computed structural properties
- XLogP
- 4.9
- 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
- 155
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8577 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point250 °C
Refractive Index1.425
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 248.9 · 248.9±8.0 °C(Predicted)
- Density
- 0.867 · 0.867±0.06 g/cm3(Predicted)
- FLAVIS Number
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, 2-methyl-, octyl ester
Butanoic acid, 2-methyl-, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionOctyl 2-methylbutyrate has a butterscotch, sweet-fruity orange, berry, winey, whiskey odor.
OccurrenceReported found in Scotch spearmint oil and strawberry.
Additional notes
DefinitionChEBI: Octyl 2-methylbutyrate is a carboxylic ester.
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Related reactions
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Compound notes
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