Isovanillin - ≥98% , CAS No.621-59-0

CAS: 621-59-0 Cat. No.: I113433 分子式: C₈H₈O₃ 分子量: 152.15 Beilstein Registry Number: 1073021 EC番号: 210-694-9

グレード＆純度 ≥98%

Synonyms

BRN 1073021 | CCG-266226 | Isovanilline | Benzaldehyde, 3-hydroxy-4-methoxy- | m-hydroxy-p-methoxybenzaldehyde | Z104478184 | HMS2194I16 | Isovanicaline | Oxy-3 methoxy-4 benzaldehyde | isovaniline | NCGC00247609-01 | UNII-4A9N90H9X6 | DTXCID6029383 | F19

Storage

Room temperature

Shipped In

Normal

概要

3-Hydroxy-4-methoxybenzaldehyde on condensation with furan-2-carboxylic acid hydrazide and thiophene-2-carboxylic acid hydrazide yields Schiff-bases. It undergoes condensation reaction with1-azabicyclo[2.2.2]octan-3-one to give (Z)-2-(3-hydroxy-4-methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one

仕様

同義語

BRN 1073021 | CCG-266226 | Isovanilline | Benzaldehyde, 3-hydroxy-4-methoxy- | m-hydroxy-p-methoxybenzaldehyde | Z104478184 | HMS2194I16 | Isovanicaline | Oxy-3 methoxy-4 benzaldehyde | isovaniline | NCGC00247609-01 | UNII-4A9N90H9X6 | DTXCID6029383 | F19

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488181556

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181556

カノニカル・スマイル

COC1=C(C=C(C=C1)C=O)O

IUPAC Name

3-hydroxy-4-methoxybenzaldehyde

InChIKey

JVTZFYYHCGSXJV-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3

異性体SMILES

COC1=C(C=C(C=C1)C=O)O

WGKドイツ

3

RTECS

CU6540000

分子量

152.15

Beilstein

1073021

Reaxy-Rn

1073021

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1073021&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Ether - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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: an aryl aldehyde

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

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Artemia salina (1320 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Acetone and Methanol
• 感度: Light sensitive; Air sensitive
• 沸点（°C）: 179°C
• 融点（°C）: 112-116°C
• 分子量: 152.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• 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