Basic information
- CAS
120-45-6- Standard SMILES
CCC(=O)OC(C)c1ccccc1- InChIKey
WCIQNYOXLZQQMU-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
1-Phenylethyl propanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- 1-Phenylethyl propionate
- IUPAC
- 1-phenylethyl propanoate
- English name
- 1-Phenylethyl propionate
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
1-Phenylethyl propionate120-45-6Styralyl propionateMethylphenylcarbinyl propionatealpha-Methylbenzyl propionateFEMA No. 2689DTXSID9047091Benzenemethanol, alpha-methyl-, propanoateJ5A62A7WWFBENZYL ALCOHOL, alpha-METHYL-, PROPIONATENSC-406571DTXCID7027091
Show more names
1-phenylethylMBA-PropionateSTYROLYLPROPIONATAcid ester StyraxStyryl propionatestyrolylpropionateStryallyl propionateMethylbenzylpropionat1-Phenylethylpropionate
RefChem:435710204-397-31-phenylethyl propanoateStyrallyl propionate1-Phenyl-1-ethyl propionatePhenylmethylcarbinyl propionateStyrolyl propionatealpha-Methylbenzyl propanoate
Database identifiers
- CAS
120-45-6- PubChem CID
- 8432
- DTXSID
DTXSID9047091
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (alpha-Methylbenzyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.002-1.009
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
91.00 to 92.00 °C. @ 5.00 mm Hg
91-92 °C (5 mm Hg)
Refractive Index1.487-1.494
Physical Descriptioncolourless liquid with a fruity, floral, sweet, green odour
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% (1582 of 1582) of all reports.
Not Classified
Aggregated GHS information provided per 1582 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, .alpha.-methyl-, propanoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenemethanol, .alpha.-methyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DP0620000
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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 InformationBenzenemethanol, .alpha.-methyl-, 1-propanoate: ACTIVE
Applications
Descriptionα-Methylbenzyl propionate has a floral, sweet, green odor typical of gardenia and jasmine. May be prepared by direct esterification of methylphenylcarbinol with propionic acid under azeotropic conditions.
OccurrenceReported found in mint, beer, passionfruit.
Uses1-Phenylethyl propionate works well in both rose and lily-of-the-valley floral formulations. It is also suitable for jasmine, ylang-ylang, magnolia, carnation, lavender and oriental and woody. It is a modifier and enhancer of floral fragrances. It can also be used in tobacco flavoring and food flavors such as honey, strawberry, raspberry, apricot, peach and other fruity flavors.
Preparation methods
PreparationBy direct esterification of methylphenylcarbinol with propionic acid under azeotropic conditions.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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