methyl 3-phenylpropanoate

• ChemBase ID: 69359
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(CCc1ccccc1)OC
• Canonical SMILES: COC(=O)CCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenylpropanoate
• IUPAC Traditional name: methyl B-phenylpropionate
• Synonyms: Benzenepropanoic Acid Methyl Ester; 3-Phenylpropanoic Acid Methyl Ester; Dihydrocinnamic Acid Methyl Ester; Methyl 3-phenylpropanoate; Methyl 3-Phenylpropionate; Methyl benzenepropanoate; Methyl dihydrocinnamate; Methyl Hydrocinnamate; Methyl β-Phenylpropionate; NSC 10128; NSC 404188; β-Phenylpropionic Acid Methyl Ester; 3-Phenylpropionic Acid Methyl Ester; 3-Phenylpropionic acid methyl ester; Methyl 3-phenylpropanoate; Methyl 3-phenylpropionate; Methyl 3-phenylpropionate; 3-苯基丙酸甲酯

Database IDs

• CAS Number: 103-25-3
• EC Number: 203-092-2
• MDL Number: MFCD00017209
• Beilstein Number: 1909591
• PubChem SID: 162035085
• PubChem CID: 7643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2014568
• LogD (pH = 7.4): 2.2014568
• Log P: 2.2014568
• Molar Refractivity: 46.7357 cm^3
• Polarizability: 18.456387 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Pale Yellow Oil
• Boiling Point: 236-239°C; 236-239°C
• Flash Point: 100°C; 100°C(212°F)
• Density: 1.045; 1.05
• Refractive Index: 1.5020
• Hydrophobicity(logP): 2.279

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - P336190

3-Phenylpropionic Acid Methyl Ester is an ester derivative of 3-phenylpropionic acid that is sometimes present in fragrance ingredients.

REFERENCES

• Belsito, D. et al.: Food Chem. Toxicol., 49, S256 (2011):