1-Phenylethyl Acetate
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Basic information
- CAS
29759-11-3- Standard SMILES
CC(=O)OC(C)c1ccccc1- InChIKey
QUMXDOLUJCHOAY-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
1-Phenylethyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- 1-Phenylethyl Acetate
- IUPAC
- 1-phenylethyl acetate
- English name
- Methylbenzyl acetate
- Molecular formula
- C10
- Molecular weight
- 0
Names & synonyms
1-Phenylethyl acetate93-92-5Styralyl acetatealpha-Methylbenzyl acetateMethylphenylcarbinyl acetateMethyl phenyl carbinyl acetatemethyl phenylcarbinyl acetatesec-Phenylethyl acetateUNII-FYS3E9NBA3.alpha.-Methylbenzyl acetateEINECS 202-288-5DTXSID6041636
Show more names
METHYLBENZYLACETATE(MIXEDORTHO,META,PARA)
Benzenemethanol, alpha-methyl-, acetateBENZENEMETHANOL, .ALPHA.-METHYL-, ACETATE1-Acetoxy-1-phenylethaneBRN 1908635AI3-18152FEMA 2684NSC-2397EC 202-288-5
Database identifiers
- CAS
29759-11-3、93-92-5- PubChem CID
- 62341
- DTXSID
DTXSID6041636- ChEMBL
CHEMBL3184429- ChEBI
CHEBI:180412- UNII
- FYS3E9NBA3
- EC Number
- 202-288-5、608-412-8
- Nikkaji
- J155.063B
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
FragrancesFragrance Ingredient (alpha-Methylbenzyl acetate) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.024-1.040
1.020-1.035
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
94.00 to 95.00 °C. @ 12.00 mm Hg
215-222 °C
214 °C
Refractive Index
1.500-1.510
1.492-1.504
Physical Description
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% (1775 of 1775) of all reports.
Not Classified
Aggregated GHS information provided per 1775 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, .alpha.-methyl-, acetate
Regulation (EC) No 1831/2003 (amended)
Benzenemethanol, .alpha.-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, .alpha.-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 24-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12745
Benzenemethanol, .alpha.-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 114 consumer products that contain Methylbenzyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzenemethanol, .alpha.-methyl-, 1-acetate: ACTIVE
Applications
DescriptionSynthesis: By acetylation of the alcohol.
Preparation methods
PreparationBy acetylation of the alcohol.
Additional notes
DefinitionChEBI: 1-Phenylethyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Related reactions
8 records
Compound notes
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