3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

• ChemBase ID: 129479
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COc1cc(/C=C/C=O)cc(OC)c1O
• Canonical SMILES: COc1cc(/C=C/C=O)cc(c1O)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
• InChIKey: CDICDSOGTRCHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal; (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
• IUPAC Systematic name: 3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enal
• IUPAC Traditional name: sinapaldehyde; sinapyl aldehyde
• Synonyms: 3,5-Dimethoxy-4-hydroxycinnamaldehyde; Sinapic aldehyde; Sinapinaldehyde; Sinapoyl aldehyde; Sinapyl aldehyde; Sinapaldehyde; Sinapaldehyde; trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde; 反式-3,5-二甲氧-4-羟基肉桂醛

Database IDs

• CAS Number: 4206-58-0
• MDL Number: MFCD00075980
• Beilstein Number: 2215799
• PubChem SID: 24863871; 162223772
• PubChem CID: 5280802; 119216
• CHEBI ID: 27949
• CHEMBL: 225067
• Chemspider ID: 106501
• KEGG ID: C05610
• MeSH Name: Sinapaldehyde
• Wikipedia Title: Sinapaldehyde

CALCULATED PROPERTIES

• Acid pKa: 8.935577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.358404
• LogD (pH = 7.4): 1.346181
• Log P: 1.3585621
• Molar Refractivity: 57.0418 cm^3
• Polarizability: 21.414827 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder
• Melting Point: 104 - °C; 104-106 °C(lit.)
• Partition Coefficient: 1.686
• pKa: 9.667
• pKb: 4.330

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26, S36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: HOC6H2(OCH3)2CH=CHCHO

DETAILS

Sigma Aldrich - 382159

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. 382159.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.