Allyl phenylacetate
Basic information
- CAS
1797-74-6- Standard SMILES
C=CCOC(=O)Cc1ccccc1- InChIKey
ZCDYAMJXVAUTIM-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Overview
2-Propenyl phenylacetate is a member of benzenes.
Names & identifiers
- Preferred name
- Allyl phenylacetate
- IUPAC
- prop-2-enyl 2-phenylacetate
- English name
- Allyl phenylacetate
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
Allyl phenylacetate1797-74-62-Propenyl phenylacetatePhenylacetic acid allyl esterprop-2-enyl 2-phenylacetateBenzeneacetic acid, 2-propen-1-yl esterBenzeneacetic acid, 2-propenyl esterAllyl alpha-toluate2-Propenyl benzeneacetateACETIC ACID, PHENYL-, ALLYL ESTERFEMA No. 2039NSC 6574
Show more names
FEMA 2039Allyl 2-phenylacetateAllylPhenylacetate>2-propenylphenylacetateALLYL PHENYLACETATE 99+%phenyl-aceticaciallylesterAllyl phenylacetate(kosher)
EINECS 217-281-23D2NBC7K7QBRN 1867491AI3-22225prop-2-en-1-yl 2-phenylacetateNSC-6574ALLYL .ALPHA.-TOLUATEDTXSID8061977
Database identifiers
- CAS
1797-74-6- PubChem CID
- 15717
- DTXSID
DTXSID8061977- ChEBI
CHEBI:168585- UNII
- 3D2NBC7K7Q
- EC Number
- 217-281-2
- Nikkaji
- J33.470G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.033-1.041
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
239.00 to 240.00 °C. @ 760.00 mm Hg
89-93 °C (3mm Hg)
Refractive Index1.5122 (13.5 °C)
Physical DescriptionColourless, slightly viscous liquid with a honey-like odour
Physicochemical properties
- Boiling point
- 239 · 239-240 °C(lit.)
- Density
- 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
- FLAVIS Number
- 9.79 · 09.790 | Allyl phenylacetate
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1574 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (ingestion) - category 3
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ2450000
- hs_code
- 29163990
- Toxicity
- The acute oral LD50 value in rats was reported as 0.65 g/kg and the acute dermal LD50 value in rabbits as >0.31 g/kg
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
General Manufacturing InformationBenzeneacetic acid, 2-propen-1-yl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature
UsesAllyl Phenylacetate is a synthetic flavoring agent that is a stable, colorless to light yellow liquid with a fruity odor of banana and honey. it should be stored in glass or tin containers. it is used in flavors for honey and has application in candy and baked goods at 10–15 ppm. Allyl Phenylacetate is used in flavor compositions as a modifier with other Phenylacetates in imitation Pineapple, Honey and various fruit or Rum flavors. Concentration up to 40 ppm in baked goods (finished prod.). Its honey-like aroma is also utilized in tobacco flavoring.
Preparation methods
PreparationBy direct esterification in benzene solution
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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