Isobutyl heptanoate
Basic information
- CAS
7779-80-8- Standard SMILES
CCCCCCC(=O)OCC(C)C- InChIKey
HXJOYVPESRRCDB-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Isobutyl enanthate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isobutyl heptanoate
- IUPAC
- 2-methylpropyl heptanoate
- English name
- FEMA 2200
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Isobutyl heptanoate7779-80-82-Methylpropyl heptanoateHeptanoic acid, 2-methylpropyl esterIsobutyl heptylateIsobutyl heptoateHEPTANOIC ACID, ISOBUTYL ESTER2-Methyl-1-propyl heptanoateFEMA No. 2200LJS6KH0B8MEINECS 231-940-1BRN 1760201
Show more names
FEMA 2200G IsobutylIsobutylheptanoatISOBUTYLOENANTHATEFEMA 2200 USP/EP/BPISO-BUTYL-HEPTANOATEiso-Butyl n-heptanoateheptanoicacid,isobutylester
AI3-33578DTXSID8064806ISOBUTYL HEPTANOATE [FHFI]1-02-00-00145 (Beilstein Handbook Reference)ISOBUTYL HEPTANOATE [USP-RS]ISOBUTYL HEPTANOATE (USP-RS)RefChem:791630DTXCID5048005
Database identifiers
- CAS
7779-80-8- PubChem CID
- 24516
- DTXSID
DTXSID8064806- ChEBI
CHEBI:179375- UNII
- LJS6KH0B8M
- EC Number
- 231-940-1
- Nikkaji
- J36.958F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8593 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most organic solvents
(in ethanol)
Boiling Point
95.00 to 97.00 °C. @ 12.00 mm Hg
209 °C
Refractive Index1.420-1.425
Physical Descriptioncolourless liquid with a green odour
Physicochemical properties
- Melting point
- -67.5 °C · -67.5°C (estimate)
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 ClassificationNot Classified
Hazard information
Regulatory Information
Chemical: Heptanoic acid, 2-methylpropyl ester
Heptanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, 2-methylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- hs_code
- 2915900000
- Storage Class
- 10 - 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 InformationHeptanoic acid, 2-methylpropyl ester: ACTIVE
Applications
DescriptionIsobutyl heptanoate has a characteristic green odor and corresponding taste when freshly prepared. Synthesized by direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.
OccurrenceReported found in cognac, weinbrand brandy and Chinese quince peel
UsesFEMA 2200 is used as food flavorings.
Preparation methods
PreparationBy direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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