Basic information
- CAS
42078-65-9- Standard SMILES
CC(C)=CC(=O)OCCc1ccccc1- InChIKey
QTCRFFUEUAXZNW-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
2-Phenylethyl 3-methyl-2-butenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Phenethyl senecioate
- IUPAC
- 2-phenylethyl 3-methylbut-2-enoate
- English name
- FEMA 2869
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
Phenethyl senecioate2-Butenoic acid, 3-methyl-, 2-phenylethyl ester2-phenylethyl 3-methylbut-2-enoate42078-65-92-Phenylethyl 3-methyl-2-butenoatePhenethyl 3-methylbut-2-enoatePhenethyl 3-methylcrotonate2-Phenylethyl senecioatePhenethyl 3,3-dimethylacrylateFEMA No. 2869Phenylethyl beta,beta-dimethylacrylateEINECS 255-649-4
Show more names
FEMA 2869PHENYLETHYL-SENECIOATE2-Phenethyl senecioate2-PHENYLETHYL-3-METHYLCROTANOATE3-methyl-2-butenoicaci2-phenylethylester2-Butenoicacid,3-methyl-,2-phenylethylester3-Methyl-2-butenoic acid 2-phenylethyl ester
RB4P98KP6R2-Butenoic acid, 3-methyl-, 2-phenethyl esterDTXSID5068366PHENETHYL SENECIOATE [FHFI]PHENYLETHYL .BETA.,.BETA.-DIMETHYLACRYLATERefChem:860586DTXCID7040025255-649-4
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Experimental & physicochemical properties
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.011-1.019
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
285.00 to 287.00 °C. @ 760.00 mm Hg
285 °C
Refractive Index1.514-1.520
Physical DescriptionColourless oily liquid; mild, deep-sweet, herbaceous-winey, discreetly floral balsamic odour
Physicochemical properties
- Boiling point
- 306.3 · 306.3±21.0 °C(Predicted)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
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: 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butenoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Butenoic acid, 3-methyl-, 2-phenylethyl ester: ACTIVE
Applications
UsesPhenethyl senecioate finds use in flavor compositions as a modifier in various wine and Liqueur flavors, usually at concentrations equal to 5 ppm in the finished product. It acts partly as a fixative for the more volatile wine esters, partly as undertone of dried fruits, as a sweetener.
Preparation methods
PreparationBy esterification of phenethyl alcohol with 3-methylcrotonic acid.
Suppliers17 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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