3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; ethylbis(propan-2-yl)amine

• ChemBase ID: 157496
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: CCN(C(C)C)C(C)C.COc1cc(ccc1O)/C=C/C(=O)O
• Canonical SMILES: CCN(C(C)C)C(C)C.COc1cc(/C=C/C(=O)O)ccc1O
• InChI: InChI=1S/C10H10O4.C8H19N/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-6-9(7(2)3)8(4)5/h2-6,11H,1H3,(H,12,13);7-8H,6H2,1-5H3
• InChIKey: NASCFFQCKVFULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; ethylbis(propan-2-yl)amine
• IUPAC Traditional name: N,N-diisopropylethylamine; ferulic acid
• Synonyms: N,N-Diisopropylethylammonium 4-hydroxy-3-methoxycinnamate; N,N-Diisopropylethylammonium ferulate; Ferulic acid N-ethyl-N,N-diisopropylammonium salt

Database IDs

• CAS Number: 1194607-27-6
• MDL Number: MFCD19704821
• PubChem SID: 162251633
• PubChem CID: 71312526

CALCULATED PROPERTIES

• Acid pKa: 3.9673483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13398163
• LogD (pH = 7.4): -1.5037738
• Log P: 1.6748496
• Molar Refractivity: 51.504 cm^3
• Polarizability: 19.349815 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-52/53
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: matrix substance for MALDI-MS
• Analyte suitability: glycans
• Empirical Formula (Hill Notation): C10H10O4 · C8H19N

DETAILS

Sigma Aldrich - 94155

Analysis Note
may contain up to 15% THF
Application
Second generation ionic liquid matrix (ILM) for MALDI-MS, suitable for carbohydrates.