Sinapyl alcohol - Moligand™, ≥95% , CAS No.537-33-7

CAS: 537-33-7 Cat. No.: S334586 Formula: HOC₆H₂(OCH₃)2CH=CHCH₂OH Molecular Weight: 210.23 EC Number: 664-272-8 PubChem CID: 5280507

GRADE & PURITY Moligand™, ≥95%

Synonyms

(E)-sinapoyl alcohol | 2EC125E6-3813-49EE-903E-5730561A1B09 | 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)- | 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)- | CHEBI:28813 | CHEBI:64557 | EN300-1866966 | (E)-3-(4-hydroxy-3,5-dimethoxyphen

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(E)-sinapoyl alcohol | 2EC125E6-3813-49EE-903E-5730561A1B09 | 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)- | 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)- | CHEBI:28813 | CHEBI:64557 | EN300-1866966 | (E)-3-(4-hydroxy-3,5-dimethoxyphen

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Product Properties

• pKa: pKa: 10.06 (Predicted)

Names and Identifiers

• Pubchem Sid: 488195209
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195209
• Canonical Smiles: COC1=CC(=CC(=C1O)OC)C=CCO
• IUPAC Name: 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
• InChIKey: LZFOPEXOUVTGJS-ONEGZZNKSA-N
• 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/b4-3+
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/CO
• WGK Germany: 3
• PubChem CID: 5280507
• Molecular Weight: 210.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Dimethoxybenzenes Cinnamyl alcohols Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamyl alcohol - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organooxygen compound - Organic oxygen compound - Alcohol - Primary alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: Sinapate derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

LoVo (4724 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PC-3 (62116 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SK-MEL-28 (48833 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (Partly miscible).
• Sensitivity: Air sensitive；Light sensitive
• Refractive Index: n20D1.59 (Predicted)
• Boil Point(°C): ~384.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 61-65° C (lit.)
• Molecular Weight: 210.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Xu Yu, Li Yu, Fei Ma, Peiwu Li.  (2020)  Quantification of phenolic compounds in vegetable oils by mixed-mode solid-phase extraction isotope chemical labeling coupled with UHPLC-MS/MS.  FOOD CHEMISTRY,      [PMID:32721834] [10.1016/j.foodchem.2020.127572]

2. Yunxuan Liu, Xinjia Wang, Rong Lian, Yan Zhao, Yurong Zhou, Yuan Yu, Wenqin She, Zhixiong Guo, Heli Pan, Tengfei Pan.  (2026)  Genome-Wide Identification of CmPOD Genes and Partial Functional Characterization of CmPOD52 in Lignin-Related Granulation of ‘Sanhong’ Pomelo (Citrus maxima).  Horticulturae,  12  (1): (106).  [PMID:] [10.3390/horticulturae12010106]