Isoamyl nonanoate
Basic information
- CAS
7779-70-6- Standard SMILES
CCCCCCCCC(=O)OCCC(C)C- InChIKey
SHGMLOSSRPFLKG-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893013
Overview
3-Methylbutyl nonanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isoamyl nonanoate
- IUPAC
- 3-methylbutyl nonanoate
- English name
- FEMA 2078
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
3-Methylbutyl nonanoateIsoamyl nonanoateIsoamyl nonoateIsopentyl nonanoateIsoamyl pelargonateIsoamyl nonylateNonanoic acid, 3-methylbutyl esterIsopentyl nonylateIsopentyl pelargonate3-Methylbutyl pelargonateFEMA No. 2078UNII-IY73YYK1JQ
Show more names
FEMA 2078FEMA 2078 USP/EP/BPISOAMYL NONANOATE 96+%Azelaic acid isoaMyl esterNonanoic acid isoamyl ester
IY73YYK1JQEINECS 231-933-3DTXSID8064804ISOAMYL NONANOATE [FHFI]ISOPENTYL ALCOHOL, NONANOATEWE(4:0(3Me)/9:0)RefChem:149003DTXCID5048003
Database identifiers
- CAS
7779-70-6- PubChem CID
- 522676
- DTXSID
DTXSID8064804- ChEBI
CHEBI:179780- UNII
- IY73YYK1JQ
- EC Number
- 231-933-3
- Nikkaji
- J183.063E
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 164
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.86
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in ethanol, insoluble in water
(in ethanol)
Boiling Point
260.00 to 261.00 °C. @ 760.00 mm Hg
260-265 °C
Refractive Index1.427-1.431
Physical DescriptionColourless oily liquid with a nutty, oily, apricot-like odour
Physicochemical properties
- Boiling point
- 260 °C · 260 °C(lit.)
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% (114 of 114) of all reports.
Not Classified
Aggregated GHS information provided per 114 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Nonanoic acid, 3-methylbutyl ester
Nonanoic acid, 3-methylbutyl 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 environment
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationNonanoic acid, 3-methylbutyl ester: ACTIVE
Applications
DescriptionIsoamyl nonanoate has a nutty, oily, apricot-like odor and a fruity, winey, cognac-rum flavor. May be prepared from isoamyl alcohol and pelargonic acid.
OccurrenceReported found in banana, strawberry, beer and sparkling wine.
UsesFlavors and perfumes, chemical intermediate.
Preparation methods
PreparationFrom isoamyl alcohol and pelargonic acid.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 3-Methylbutyl nonanoate is a fatty acid ester.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…