4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol

• ChemBase ID: 129480
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: OC/C=C/c1cc(OC)c(O)c(OC)c1
• Canonical SMILES: OC/C=C/c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3
• InChIKey: LZFOPEXOUVTGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
• IUPAC Traditional name: sinapic alcohol
• Synonyms: sinapoyl alcohol; 4-hydroxy-3,5-dimethoxycinnamyl alcohol; Sinapyl alcohol; Sinapyl alcohol; 4-羟基-3,5-二甲氧基肉桂醇; 芥子醇

Database IDs

• CAS Number: 537-33-7
• MDL Number: MFCD00192441
• PubChem SID: 24865257; 162223773
• PubChem CID: 5280507
• Wikipedia Title: Sinapyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 9.401173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1968497
• LogD (pH = 7.4): 1.192625
• Log P: 1.1969038
• Molar Refractivity: 58.0998 cm^3
• Polarizability: 21.958263 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colourless solid
• Melting Point: 61-65 °C(lit.); 61–65 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 80%
• Grade: technical grade
• Linear Formula: HOC6H2(OCH3)2CH=CHCH2OH

DETAILS

Sigma Aldrich - 404586

Packaging
100 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 404586.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.