Isoamyl Salicylate (contains 2-Methylbutyl Salicylate) - ≥95% , CAS No.87-20-7

CAS: 87-20-7 Cat. No.: I304809 Molecular Weight: 208.25 EC Number: 201-730-4

GRADE & PURITY ≥95%

Synonyms

NSC 7952 | Sanfoin | WLN: QR BVO2Y1&1 | Trefol | W-104039 | M25E4ZMR0N | Tressane | CHEBI:173601 | MFCD00020037 | Isoamylester kyseliny salicylove | Orchidee | 3-Methylbutyl o-hydroxybenzoate | ISOPENTYL ALCOHOL, SALICYLATE | Q2214309 | Salicylic Acid Iso

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NSC 7952 | Sanfoin | WLN: QR BVO2Y1&1 | Trefol | W-104039 | M25E4ZMR0N | Tressane | CHEBI:173601 | MFCD00020037 | Isoamylester kyseliny salicylove | Orchidee | 3-Methylbutyl o-hydroxybenzoate | ISOPENTYL ALCOHOL, SALICYLATE | Q2214309 | Salicylic Acid Iso

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 488180186
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180186
• Canonical Smiles: CC(C)CCOC(=O)C1=CC=CC=C1O
• IUPAC Name: 3-methylbutyl 2-hydroxybenzoate
• InChIKey: PMGCQNGBLMMXEW-UHFFFAOYSA-N
• INCHI: 1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
• Isomeric SMILES: CC(C)CCOC(=O)C1=CC=CC=C1O
• Molecular Weight: 208.25
• Reaxy-Rn: 2580465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2580465&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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.51
• Flash Point(°C): 146 °C
• Boil Point(°C): 276°C
• Molecular Weight: 208.250 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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