Vanillactic Acid - ≥96% , CAS No.2475-56-1

CAS: 2475-56-1 Cat. No.: V341909 分子式: C₁₀H₁₂O₅ 分子量: 212.2 PubChem CID: 160637

グレード＆純度 ≥96%

Synonyms

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 4-hydroxy-3-methoxyphenyllactic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 4-hydroxy-3-methoxyphenyllactic acid

仕様と純度

≥96%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

注

~1.0% Ethyl Acetate, ~2.6% THF

純度

≥96%

名前と識別子

パブケム・シド

528776534

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528776534

カノニカル・スマイル

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

IUPAC Name

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

InChIKey

SVYIZYRTOYHQRE-UHFFFAOYSA-N

INCHI

1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)

異性体SMILES

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

PubChem CID

160637

分子量

212.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Alpha-hydroxy acid - Benzenoid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: a small molecule

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Methanol (Slightly), THF (Slightly), Water (Slightly)
• 感度: Hygroscopic
• 分子量: 212.200 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.068 Da
• Monoisotopic Mass: 212.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1