Basic information
- CAS
102-17-0- Standard SMILES
COc1ccc(COC(=O)Cc2ccccc2)cc1- InChIKey
VCYWCSZLXMMLLE-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Overview
4-Methoxybenzyl phenylacetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- Anisyl phenylacetate
- IUPAC
- (4-methoxyphenyl)methyl 2-phenylacetate
- English name
- Anisyl phenylacetate
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
4-Methoxybenzyl phenylacetateAnisyl phenylacetateBenzeneacetic acid, (4-methoxyphenyl)methyl ester(4-methoxyphenyl)methyl 2-phenylacetatep-Methoxybenzyl phenylacetateAnisyl alpha-toluate(4-Methoxyphenyl)methyl benzeneacetateFEMA No. 3740p-Anisyl phenylacetateEINECS 203-010-5BRN 5045439AI3-36547
Show more names
4-methoxybenzylFEMA 3740PARA ANISYL PHENYL ACETATEANISYL PHENYLACETATE 97+%4-Methoxybenzylphenylacetatp-methoxybenzylphenylacetate
UNII-7475820557DTXSID5059246ANISYL PHENYLACETATE [FHFI]ANISYL PHENYLACETATE [USP-RS]BENZYL ALCOHOL, P-METHOXY-, PHENYLACETATEANISYL PHENYLACETATE (USP-RS)RefChem:112845DTXCID3032674
Database identifiers
- CAS
102-17-0- PubChem CID
- 7599
- DTXSID
DTXSID5059246
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 263
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Anisyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.125-1.133
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
370.00 °C. @ 760.00 mm Hg
370 °C
Refractive Index1.553-1.563
Physical Descriptioncolourless oily liquid with a faint, honey-like, balsamic-rosy odour
Physicochemical properties
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 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, (4-methoxyphenyl)methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, (4-methoxyphenyl)methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, (4-methoxyphenyl)methyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ3000000
- hs_code
- 2916397700
- Toxicity
- LD50 orl-rat: >5 g/kg FCTXAV 18,651,80
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 12 - Non Combustible Liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, (4-methoxyphenyl)methyl ester: ACTIVE
Applications
UsesAnisyl phenylacetate is used in flavor compositions mainly as a modifier in Honey tlavors, and occasionally as a fixative in flavors for baked goods, candy and other "heat-treated" consumer products. Occasionally used in perfumes as a blenderfixative, giving considerable "background" or "fond" in the composition. Concentrations are usually as low as 5.7 ppm.
Preparation methods
PreparationFrom anisyl alcohol and phenylacetic acid by direct esterification
Suppliers24 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海昊锐医药生物科技有限公司021-58388037;21-58388037 13472507714 · [email protected]
Related reactions
2 records
Compound notes
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