4-Butylresorcinol - ≥98%(GC) , CAS No.18979-61-8

CAS: 18979-61-8 Cat. No.: B152158 Molecular Weight: 166.22 EC Number: 606-191-2

GRADE & PURITY ≥98%(GC)

Synonyms

4-butylbenzene-1,3-diol | HY-107369 | Rucinol (TN) | BCP22040 | C18343 | N-butylresorcinol | VIVINOL | 4-n-Butylresorcinol | NCGC00599698-01 | AKOS006277916 | AMY472 | A813362 | AZURE B [USP-RS] | 1,3-Benzenediol, 4-butyl- | 4-Butylresorcinol;4-n-Butylres

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

4-n-butylresorcinol is a derivative of resorcinol and a potent human tyrosinase inhibitor. It may be used to decrease skin irritation and is also known to inhibit melanin production.

Specifications

Synonyms

4-butylbenzene-1, 3-diol | HY-107369 | Rucinol (TN) | BCP22040 | C18343 | N-butylresorcinol | VIVINOL | 4-n-Butylresorcinol | NCGC00599698-01 | AKOS006277916 | AMY472 | A813362 | AZURE B [USP-RS] | 1, 3-Benzenediol, 4-butyl- | 4-Butylresorcinol;4-n-Butylres

Specifications & Purity

≥98%(GC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504757832
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757832
• Canonical Smiles: CCCCC1=C(C=C(C=C1)O)O
• IUPAC Name: 4-butylbenzene-1,3-diol
• InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
• Isomeric SMILES: CCCCC1=C(C=C(C=C1)O)O
• RTECS: VH0420000
• Molecular Weight: 166.22
• Reaxy-Rn: 1942645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1942645&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• External Descriptors: resorcinols

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(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

B16 (5829 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Tyrp1 5,6-dihydroxyindole-2-carboxylic acid oxidase (3 Activities)

Discover Target: Tyrp1

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

PPO1 Polyphenol oxidase 1 (11 Activities)

Discover Target: PPO1

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

Melan-a (81 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

• Sensitivity: air sensitive
• Boil Point(°C): 166°C/7mmHg(lit.)
• Melt Point(°C): 53℃
• Molecular Weight: 166.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 125.000
• 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