methyl 3-(2-methoxyphenyl)propanoate

• ChemBase ID: 143314
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: COc1ccccc1CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C11H14O3/c1-13-10-6-4-3-5-9(10)7-8-11(12)14-2/h3-6H,7-8H2,1-2H3
• InChIKey: BJDNTBIPIZYXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(2-methoxyphenyl)propanoate
• Synonyms: Methyl 3-(2-methoxyphenyl)propionate; 3-(2-甲氧基苯基)丙酸甲酯

Database IDs

• CAS Number: 55001-09-7
• MDL Number: MFCD12031733
• PubChem SID: 162237535
• PubChem CID: 562482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0437856
• LogD (pH = 7.4): 2.0437856
• Log P: 2.0437856
• Molar Refractivity: 53.1989 cm^3
• Polarizability: 20.975769 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.075 g/mL at 25 °C
• Refractive Index: n20/D 1.512

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14O3

DETAILS

Sigma Aldrich - 720542

Packaging
1, 5 g in glass bottle