Vanillin acetate - 10mM in DMSO , CAS No.881-68-5

CAS: 881-68-5 Cat. No.: V426662 Molecular Weight: 194.18 Beilstein Registry Number: 8(4)1771 EC Number: 212-920-1 PubChem CID: 61229

GRADE & PURITY 10mM in DMSO

Synonyms

NSC25863 | Q27159292 | HY-W009948 | FT-0633072 | STK397377 | W-100415 | 4-Acetoxy-m-anisaldehyde | 4-formyl-2-methoxy phenyl acetate | acetic acid 4-formyl-2-methoxy-phenyl ester | AKOS000120693 | SCHEMBL81717 | CHEBI:86956 | 4-Acetoxy-3-methoxybenzaldehy

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

NSC25863 | Q27159292 | HY-W009948 | FT-0633072 | STK397377 | W-100415 | 4-Acetoxy-m-anisaldehyde | 4-formyl-2-methoxy phenyl acetate | acetic acid 4-formyl-2-methoxy-phenyl ester | AKOS000120693 | SCHEMBL81717 | CHEBI:86956 | 4-Acetoxy-3-methoxybenzaldehy

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Pubchem Sid: 528769507
• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)C=O)OC
• IUPAC Name: (4-formyl-2-methoxyphenyl) acetate
• InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
• Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C=O)OC
• WGK Germany: 3
• PubChem CID: 61229
• Molecular Weight: 194.18
• Beilstein: 8(4)1771
• Reaxy-Rn: 1963795

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• External Descriptors: acetate ester - monomethoxybenzene - benzaldehydes

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive.
• Melt Point(°C): 77-79°C
• Molecular Weight: 194.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jingcheng Zhang, Zeping Liu, Lina Jia, Yu Zhang, Qinhui Xie, Wenyu Zhang, Yunuo Shi, Bo Jiang, Naiqing Zhang.  (2025)  Eliminating electron localization by molecular array induces uniform zinc deposition enabling stable zinc anode.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39914306] [10.1016/j.jcis.2025.01.279]