Propyl 4-hydroxybenzoate sodium salt - PharmPure™, USP, Ph.Eur. , CAS No.35285-69-9

CAS: 35285-69-9 Cat. No.: P101304 Molecular Weight: 202.18 Beilstein Registry Number: 5183350 EC Number: 252-488-1

GRADE & PURITY PharmPure™, USP, Ph.Eur.

Synonyms

Propylparaben sodium | SODIUM PROPYL HYDROXYBENZOATE [MART.] | SODIUM PROPYL PARAHYDROXYBENZOATE [EP MONOGRAPH] | Propyl p-hydroxybenzoate, sodium salt | sodium,4-propoxycarbonylphenolate | AS-14864 | sodium;4-propoxycarbonylphenolate | Q18378715 | sodium

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Propylparaben sodium | SODIUM PROPYL HYDROXYBENZOATE [MART.] | SODIUM PROPYL PARAHYDROXYBENZOATE [EP MONOGRAPH] | Propyl p-hydroxybenzoate, sodium salt | sodium, 4-propoxycarbonylphenolate | AS-14864 | sodium;4-propoxycarbonylphenolate | Q18378715 | sodium

Specifications & Purity

PharmPure™, USP, Ph.Eur.

Storage

Room temperature

Shipped In

Normal

Grade

Ph.Eur., PharmPure™, USP

Names and Identifiers

• Pubchem Sid: 504769630
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769630
• Canonical Smiles: CCCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
• IUPAC Name: sodium;4-propoxycarbonylphenolate
• InChIKey: IXMINYBUNCWGER-UHFFFAOYSA-M
• INCHI: 1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1
• Isomeric SMILES: CCCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
• WGK Germany: 2
• RTECS: DH2850000
• Molecular Weight: 202.18
• Beilstein: 5183350
• Reaxy-Rn: 5183350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5183350&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 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

• Solubility: 1,000 g/l 23 °C
• Sensitivity: Hygroscopic
• Melt Point(°C): 302 °C
• Molecular Weight: 202.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 202.061 Da
• Monoisotopic Mass: 202.061 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 165.000
• 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

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