2,5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/MS] - ≥98%(HPLC)(T) , CAS No.666174-80-7

CAS: 666174-80-7 Cat. No.: D155431 Molecular Weight: 227.26

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

SCHEMBL6512662 | 2,5-Dihydroxybenzoicacidbutylaminesalt | 2,5-Dihydroxybenzoic acid butylamine salt | OGLUKKYDTRVMHP-UHFFFAOYSA-N | 2,5-Dihydroxybenzoic acid--butan-1-amine (1/1) | T71195 | 2,5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/M

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL6512662 | 2, 5-Dihydroxybenzoicacidbutylaminesalt | 2, 5-Dihydroxybenzoic acid butylamine salt | OGLUKKYDTRVMHP-UHFFFAOYSA-N | 2, 5-Dihydroxybenzoic acid--butan-1-amine (1/1) | T71195 | 2, 5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/M

Specifications & Purity

≥98%(HPLC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504771964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771964
• Canonical Smiles: CCCCN.C1=CC(=C(C=C1O)C(=O)O)O
• IUPAC Name: butan-1-amine;2,5-dihydroxybenzoic acid
• InChIKey: OGLUKKYDTRVMHP-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4.C4H11N/c8-4-1-2-6(9)5(3-4)7(10)11;1-2-3-4-5/h1-3,8-9H,(H,10,11);2-5H2,1H3
• Isomeric SMILES: CCCCN.C1=CC(=C(C=C1O)C(=O)O)O
• Molecular Weight: 227.26
• Reaxy-Rn: 11096638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11096638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 115 °C
• Molecular Weight: 227.260 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 170.000
• 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: 2

XLogP3

References

1. Zhengge Chen, Yi Hong, Futao Lin, Xiongfei Zha, Fengcheng Lin, Yang Li, Bin Hu, Qi Huang, Lei Li, Zhengxu Huang, Li Ding, Zhen Zhou.  (2025)  An Ultra-High-Resolution Mass Spectrometer with an Intermediate-Pressure Matrix-Assisted Laser Desorption/Ionization Source.  ANALYTICAL CHEMISTRY,      [PMID:40082255] [10.1021/acs.analchem.5c00006]