Isobutyl 10-undecenoate
Basic information
- CAS
5421-27-2- Standard SMILES
C=CCCCCCCCCC(=O)OCC(C)C- InChIKey
YXJSBTYPYXKWDB-UHFFFAOYSA-N- Molecular formula
- C15H28O2
- Average molar mass
- 240.38 g/mol
- Monoisotopic mass
- 240.20893013
Overview
Isobutyl 10-undecenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isobutyl 10-undecenoate
- IUPAC
- 2-methylpropyl undec-10-enoate
- English name
- isobutyl undec-10-enoate
- Molecular formula
- C15H28O2
- Molecular weight
- 240.38
Names & synonyms
Isobutyl 10-undecenoate2-methylpropyl undec-10-enoate5421-27-2Isobutyl undec-10-enoate10-Undecenoic acid, 2-methylpropyl esterUNII-6G584PZ24X6G584PZ24XNSC 6671NSC-6671EINECS 226-538-8DTXSID0063860FEMA NO. 4358
Show more names
Reaxys ID: 1863627210-Undecenoic acid isobutyl ester
RefChem:149068DTXCID6041636SFE 3:0(2Me)/10:1(9)SFE(3:0(2Me)/10:1(9))YXJSBTYPYXKWDB-UHFFFAOYSA-NIsobutyl undecylenateSCHEMBL3504577NSC6671
Database identifiers
- CAS
5421-27-2- PubChem CID
- 79457
- DTXSID
DTXSID0063860- ChEBI
CHEBI:171849- UNII
- 6G584PZ24X
- EC Number
- 226-538-8
- Nikkaji
- J218.000F
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 197
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.868-0.873 (20 °C)
Solubility
Insoluble in water; soluble in most organic solvents
Soluble (in ethanol)
Boiling Point
264.00 to 266.00 °C. @ 760.00 mm Hg
264-266 °C
Refractive Index1.438-1.442
Physical DescriptionColourless liquid; Fatty, fruit-like aroma
Physicochemical properties
- FEMA
- 4358 · 4358 | ISOBUTYL 10-UNDECENOATE
- Odor
- 100 % · at 100.00 %. fatty fruity waxy
- Odor Type
- fatty
- JECFA Number
- 1634 · 1634
- LogP
- 5.86 · 5.86
- Substances Added to Food (formerly EAFUS)
- 10 · ISOBUTYL 10-UNDECENOATE
- FDA UNII
- 6 G584PZ24X · 6G584PZ24X
- EPA Substance Registry System
- 10 · 10-Undecenoic acid, 2-methylpropyl ester (5421-27-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 10-Undecenoic acid, 2-methylpropyl ester
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Safety data
- 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 Information10-Undecenoic acid, 2-methylpropyl ester: INACTIVE
Additional notes
DefinitionChEBI: Isobutyl 10-undecenoate is a fatty acid ester.
Suppliers
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Related reactions
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Compound notes
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