4-(Hydroxymethyl)benzoic acid - ≥99% , CAS No.3006-96-0

CAS: 3006-96-0 Cat. No.: H117675 Molecular Weight: 152.15 Beilstein Registry Number: 2690023 EC Number: 628-233-9

GRADE & PURITY ≥99%

Synonyms

Benzoic acid,4-(hydroxymethyl)- | EN300-17313 | UNII-9Z28L8STHD | AKOS001053879 | 4-(Hydroxymethyl)benzoic acid | 4-(hydroxymethyl)-benzoic acid | AM20050236 | DADSO | p-Hydroxymethylbenzoic Acid | 4-HYDROXYMETHYLBENZOIC ACID | HMBA Linker | BDBM50540780

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Benzoic acid, 4-(hydroxymethyl)- | EN300-17313 | UNII-9Z28L8STHD | AKOS001053879 | 4-(Hydroxymethyl)benzoic acid | 4-(hydroxymethyl)-benzoic acid | AM20050236 | DADSO | p-Hydroxymethylbenzoic Acid | 4-HYDROXYMETHYLBENZOIC ACID | HMBA Linker | BDBM50540780

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755051
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755051
• Canonical Smiles: C1=CC(=CC=C1CO)C(=O)O
• IUPAC Name: 4-(hydroxymethyl)benzoic acid
• InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
• Isomeric SMILES: C1=CC(=CC=C1CO)C(=O)O
• WGK Germany: 3
• Molecular Weight: 152.15
• Beilstein: 2690023
• Reaxy-Rn: 2690023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690023&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: Benzoic acids
• Alternative Parents: Benzyl alcohols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzyl alcohol - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)

Discover Target: SIGMAR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 182-185°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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. Xiaoqin La, Xiaoting He, Jingyi Liang, Zhaoyan Zhang, Hanqing Li, Yizhi Liu, Ting Liu, Zhuoyu Li, Changxin Wu.  (2024)  Gastroprotective Effect of Isoferulic Acid Derived from Foxtail Millet Bran against Ethanol-Induced Gastric Mucosal Injury by Enhancing GALNT2 Enzyme Activity.  Nutrients,  16  (13): (2148).  [PMID:38999895] [10.3390/nu16132148]