Basic information
- CAS
7492-69-5- Standard SMILES
CC(C)=C(C)C(=O)OCc1ccccc1- InChIKey
LHDWSNQMWAZQPX-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
Benzyl 2,3-dimethyl-2-butenoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- Benzyl 2,3-dimethylcrotonate
- IUPAC
- benzyl 2,3-dimethylbut-2-enoate
- English name
- 2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
benzyl 2,3-dimethylbut-2-enoate7492-69-5BENZYL 2,3-DIMETHYLCROTONATEBenzyl methyltiglateBenzyl 2,3-dimethyl-2-butenoate2-Butenoic acid, 2,3-dimethyl-, phenylmethyl esterFEMA No. 2143Phenylmethyl 2,3-dimethyl-2-butenoateUNII-Q2Z1O33EAACrotonic acid, 2,3-dimethyl-, benzyl esterQ2Z1O33EAADTXSID20225894
Show more names
benzyl methyl tiglateBENZYL2,3-DIMETHYLCROTONATE
BENZYL 2,3-DIMETHYLCROTONATE [FHFI]RefChem:118829DTXCID50148385phenylmethyl 2,3-dimethylbut-2-enoate616-168-9SCHEMBL859883FEMA 2143CHEBI:195936
Database identifiers
- CAS
7492-69-5- PubChem CID
- 61402
- DTXSID
DTXSID20225894- ChEBI
CHEBI:195936- UNII
- Q2Z1O33EAA
- EC Number
- 616-168-9
- Nikkaji
- J1.536.419J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 243
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.017-1.023
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point259 °C
Refractive Index1.510-1.517
Physical Descriptioncolourless oily liquid with a powerful, warm, herbaceous, fruity-spicy
Physicochemical properties
- FEMA
- 2143 · 2143 | BENZYL 2,3-DIMETHYLCROTONATE
- FLAVIS Number
- 9.508 · 09.508 | Benzyl 2,3-dimethylcrotonate
- solubility
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 Information
Chemical: 2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
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
Applications
UsesUsed in fruit and spice flavor types, usually in traces only.
Suppliers3 total
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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