Hexyl salicylate - ≥98% , CAS No.6259-76-3

CAS: 6259-76-3 Cat. No.: H117702 Molecular Weight: 222.28 Beilstein Registry Number: 2453103 EC Number: 228-408-6

GRADE & PURITY ≥98%

Synonyms

CAS-6259-76-3 | DUKPKQFHJQGTGU-UHFFFAOYSA-N | Hexyl salicylate | hexylsalicylat | SALICYL ACID, N-HEXYL ESTER | CHEBI:88836 | N-HEXYL SALICYLATE | DTXSID4038924 | EINECS 228-408-6 | n-Hexyl 2-hydroxybenzoate | Salicylic acid, hexyl ester (6CI,7CI,8CI); 1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CAS-6259-76-3 | DUKPKQFHJQGTGU-UHFFFAOYSA-N | Hexyl salicylate | hexylsalicylat | SALICYL ACID, N-HEXYL ESTER | CHEBI:88836 | N-HEXYL SALICYLATE | DTXSID4038924 | EINECS 228-408-6 | n-Hexyl 2-hydroxybenzoate | Salicylic acid, hexyl ester (6CI, 7CI, 8CI); 1-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182773
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182773
• Canonical Smiles: CCCCCCOC(=O)C1=CC=CC=C1O
• IUPAC Name: hexyl 2-hydroxybenzoate
• InChIKey: DUKPKQFHJQGTGU-UHFFFAOYSA-N
• INCHI: 1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
• Isomeric SMILES: CCCCCCOC(=O)C1=CC=CC=C1O
• WGK Germany: 2
• RTECS: DH2207000
• Molecular Weight: 222.28
• Beilstein: 2453103
• Reaxy-Rn: 2453103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2453103&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - 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 o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy 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(non-human)

Escherichia coli (133304 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.505
• Flash Point(°F): 251.6 °F
• Flash Point(°C): 122 °C
• Boil Point(°C): 290°C
• Molecular Weight: 222.280 g/mol
• XLogP3: 5.700
• 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: 203.000
• 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. Shiyu Luo, Yanping He, Linhua Zhu, Tian Si, Yanlin Sun.  (2022)  Comprehensive evaluation on the encapsulation performances of melamine-formaldehyde microcapsules affected by core oils.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2022.130794]

2. Lizhen Qiao, Ruiting Sun, Yuan Tao, Yang Yan.  (2021)  New low viscous hydrophobic deep eutectic solvents for the ultrasound-assisted dispersive liquid-liquid microextraction of endocrine-disrupting phenols in water, milk and beverage.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34902719] [10.1016/j.chroma.2021.462728]

3. Yanping He, Shunzhi Yao, Junzheng Hao, Hong Wang, Linhua Zhu, Tian Si, Yanlin Sun, Jianhao Lin.  (2018)  Synthesis of melamine-formaldehyde microcapsules containing oil-based fragrances via intermediate polyacrylate bridging layers.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2018.10.023]