methyl 3-(4-methoxyphenyl)propanoate

• ChemBase ID: 141404
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: COc1ccc(cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C11H14O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-4,6-7H,5,8H2,1-2H3
• InChIKey: AKQLYAFBUYHFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(4-methoxyphenyl)propanoate
• Synonyms: Methyl p-methoxyhydrocinnamate; Methyl 3-(4-methoxyphenyl)propionate; Methyl 3-(4-methoxyphenyl)propanoate; Methyl 3-(4-methoxyphenyl)propanoate; 对甲氧苯丙酸甲酯; 3-(4-甲氧基苯基)丙酸甲酯

Database IDs

• CAS Number: 15823-04-8
• MDL Number: MFCD01923356
• PubChem SID: 24884795; 162235638
• PubChem CID: 300018

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: 20.97562 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 37-41 °C
• Boiling Point: 120 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: H3COC6H4CH2CH2CO2CH3

DETAILS

Sigma Aldrich - 666424

Packaging
5, 25 g in glass bottle