Sodium Ethyl p-Hydroxybenzoate - ≥98% , CAS No.35285-68-8

CAS: 35285-68-8 Cat. No.: S303517 Molecular Weight: 188.16 EC Number: 252-487-6 PubChem CID: 23681179

GRADE & PURITY ≥98%

Synonyms

sodium 4-(ethoxycarbonyl)benzen-1-olate | UNII-Z0D00IVA10 | Sodium ethyl p-hydroxybenzoate | 7-(3-Hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-3-oxo-9-azoniatricyclo-(3.3.1.0(2,4))nonane bromide | SODIUM ETHYL HYDROXYBENZOATE [MART.] | Ethylparaben Sodium

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

sodium 4-(ethoxycarbonyl)benzen-1-olate | UNII-Z0D00IVA10 | Sodium ethyl p-hydroxybenzoate | 7-(3-Hydroxy-1-oxo-2-phenylpropoxy)-9, 9-dimethyl-3-oxo-9-azoniatricyclo-(3.3.1.0(2, 4))nonane bromide | SODIUM ETHYL HYDROXYBENZOATE [MART.] | Ethylparaben Sodium

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200515
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
• IUPAC Name: sodium;4-ethoxycarbonylphenolate
• InChIKey: QYNMSPKSYXPZHG-UHFFFAOYSA-M
• INCHI: 1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
• PubChem CID: 23681179
• Molecular Weight: 188.16

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 acid esters
• Alternative Parents: Benzoyl derivatives Phenoxides Carboxylic acid esters Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Phenoxide - Carboxylic acid ester - Organic alkali metal salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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.
• Flash Point(°C): 120.3ºC
• Boil Point(°C): 297.5ºC
• Molecular Weight: 188.160 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 188.045 Da
• Monoisotopic Mass: 188.045 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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. Haining Du, Jiaxin Li, Xiangjuan Wei, Daqian Yang, Boya Zhang, Xingpei Fan, Meimei Zhao, Ruijiao Zhu, Ziyi Zhang, Yuxia Zhang, Xiaoyan Li, Ning Gu.  (2024)  Methylparaben induces hepatic glycolipid metabolism disorder by activating the IRE1α-XBP1 signaling pathway in male mice.  ENVIRONMENT INTERNATIONAL,      [PMID:38262168] [10.1016/j.envint.2024.108445]