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

CAS: 2475-56-1 Cat. No.: V341909 분자식: C₁₀H₁₂O₅ 분자량: 212.2 PubChem CID: 160637

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥96%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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참고

~1.0% Ethyl Acetate, ~2.6% THF

순수함

≥96%

이름과 식별자

Pubchem Sid

528776534

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

PubChem CID

160637

분자량

212.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Methanol (Slightly), THF (Slightly), Water (Slightly)
• 감도: Hygroscopic
• 분자량: 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