3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

• ChemBase ID: 126682
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: COc1c(ccc(c1)/C=C/C=O)O
• Canonical SMILES: O=C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
• InChIKey: DKZBBWMURDFHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal; (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: coniferyl aldehyde; coniferaldehyde
• Synonyms: Coniferaldehyde; cis-coniferyl aldehyde; trans-coniferyl aldehyde; Coniferyl aldehyde; Coniferyl aldehyde; 4-Hydroxy-3-methoxycinnamaldehyde; Coniferaldehyde; 松柏醛; 4-羟基-3-甲氧基肉桂醛

Database IDs

• CAS Number: 20649-42-7; 458-36-6
• EC Number: 207-278-4
• MDL Number: MFCD00075811
• PubChem SID: 162221012; 24863861
• PubChem CID: 5352904; 5280536
• CHEMBL: 242529
• Chemspider ID: 4444167
• Wikipedia Title: Coniferyl_aldehyde

CALCULATED PROPERTIES

• Acid pKa: 9.515601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5161918
• LogD (pH = 7.4): 1.51294
• Log P: 1.5162334
• Molar Refractivity: 50.5786 cm^3
• Polarizability: 18.87933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 80°C; 80-82 °C(lit.)
• Boiling Point: 175 °C/5 mmHg(lit.); 338.8°C
• Density: 1.186 g/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOC6H3(OCH3)CH=CHCHO

DETAILS

Sigma Aldrich - 382051

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 382051.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.