Hexyl 4-Hydroxybenzoate - ≥98%(HPLC) , CAS No.1083-27-8

CAS: 1083-27-8 Cat. No.: H157290 Formule: C₁₃H₁₈O₃ Poids moléculaire: 222.28 Numéro CE: 679-688-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-Hydroxybenzoic Acid Hexyl Ester | 4-hydroxybenzoic acid n-hexyl ester | n-Hexyl-4-hydroxybenzoate | BRN 2723592 | AKOS016846151 | Hexyl 4-hydroxybenzoate | Hexyl p-hydroxybenzoate | NCGC00259815-01 | Hexylparaben | MFCD00016480 | A10845 | Tox21_303422 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-Hydroxybenzoic Acid Hexyl Ester | 4-hydroxybenzoic acid n-hexyl ester | n-Hexyl-4-hydroxybenzoate | BRN 2723592 | AKOS016846151 | Hexyl 4-hydroxybenzoate | Hexyl p-hydroxybenzoate | NCGC00259815-01 | Hexylparaben | MFCD00016480 | A10845 | Tox21_303422 |

Spécifications et pureté

≥98%(HPLC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

488181948

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181948

Sourires canoniques

CCCCCCOC(=O)C1=CC=C(C=C1)O

IUPAC Name

hexyl 4-hydroxybenzoate

InChIKey

ULULAZKOCFNOIM-UHFFFAOYSA-N

INCHI

1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3

Isomères SMILES

CCCCCCOC(=O)C1=CC=C(C=C1)O

RTECS

DH2204000

Poids moléculaire

222.28

Reaxy-Rn

2723592

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2723592&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

Cibles associées (non humaines)

Saccharomyces cerevisiae (19171 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility in Methanol almost transparency
• Point d'ébullition (°C): 171°C/2mmHg(lit.)
• Point de fusion (°C): 50-55°C
• Poids moléculaire: 222.280 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.126 Da
• Monoisotopic Mass: 222.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 195.000
• 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