4-formyl-2-methoxyphenyl propanoate

• ChemBase ID: 26139
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(OC(=O)CC)c(cc(C=O)cc1)OC
• Canonical SMILES: CCC(=O)Oc1ccc(cc1OC)C=O
• InChI: InChI=1S/C11H12O4/c1-3-11(13)15-9-5-4-8(7-12)6-10(9)14-2/h4-7H,3H2,1-2H3
• InChIKey: KDZLNGZXXIMIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl propanoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl propanoate
• Synonyms: 4-formyl-2-methoxyphenyl propanoate; 4-Formyl-2-methoxyphenyl propionate

Database IDs

• MDL Number: MFCD03422487
• PubChem SID: 160989446
• PubChem CID: 2063321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8358737
• LogD (pH = 7.4): 1.8358737
• Log P: 1.8358737
• Molar Refractivity: 54.8645 cm^3
• Polarizability: 21.038729 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%