Phenylethyl tiglate
Basic information
- CAS
55719-85-2- Standard SMILES
C/C=C(\C)C(=O)OCCc1ccccc1- InChIKey
KVMWYGAYARXPOL-QDEBKDIKSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
Phenethyl tiglate is a fatty acid ester.
Names & identifiers
- Preferred name
- Phenylethyl tiglate
- IUPAC
- 2-phenylethyl (E)-2-methylbut-2-enoate
- English name
- FEMA 2870
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
Phenethyl tiglate55719-85-2Phenylethyl tiglatePhenethyl 2-methylcrotonate2-phenylethyl (E)-2-methylbut-2-enoateFEMA No. 2870DTXSID80476842-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-NSC-69122121LO7146VDTXCID6027684RefChem:860587
Show more names
NSC 69122PHENYLETHYL-TIGLINAT2-Phenylethanol tiglatePHENETHYL TIGLATE 94+%benzyl carbinyl tiglatebeta-Phenylethyl tiglate
259-774-52-Phenylethyl tiglate2-phenylethyl (2E)-2-methylbut-2-enoateFEMA 2870phenethyl (E)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-Phenyl ethyl tiglatePhenylethyl-alpha-methylbutenoate
Database identifiers
- CAS
55719-85-2- PubChem CID
- 5357002
- DTXSID
DTXSID8047684- ChEMBL
CHEMBL3560718- ChEBI
CHEBI:195940- UNII
- 121LO7146V
- EC Number
- 259-774-5
- Nikkaji
- J60.242F
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 225
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenethyl tiglate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.148-1.159
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point259 °C
Refractive Index1.494-1.518
Physical DescriptionColourless viscous liquid; very pleasant, warm herbaceous, deep-rosy, dry leafy-green odour
Physicochemical properties
- Boiling point
- 139 · 139-140 °C7 mm Hg(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 99.2% (123 of 124) of all reports.
Not Classified
Aggregated GHS information provided per 124 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EM9255000
- Toxicity
- Both the acute oral LD50 in rats and the acute dermal LD50 in rabbits exceeded 5 g/kg (Levenstein, 1974).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H315-H319
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Usesflavors and fragrances
Preparation methods
PreparationFrom phenethyl alcohol and tiglyl chloride in the presence of pyridine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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