4-Butylphenol - ≥96%(GC) , CAS No.1638-22-8

CAS: 1638-22-8 Cat. No.: B152848 Molecular Weight: 150.22 Beilstein Registry Number: 6(3)1844 EC Number: 216-672-5

GRADE & PURITY ≥96%(GC)

Synonyms

4-(BUT-1-YL)PHENOL | AKOS004908125 | NSC 407848 | P-(N-BUTYL)PHENOL | SCHEMBL20233 | CAS-1638-22-8 | p-Hydroxybutylbenzene | WLN: QR D4 | EN300-113954 | Phenol, 4-butyl- | 4-TERT-BUTYL-D9-PHENOL-2,3,5,6-D4 | 4-n-Butylphenol | p-Butylphenol | A810516 | DTX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(BUT-1-YL)PHENOL | AKOS004908125 | NSC 407848 | P-(N-BUTYL)PHENOL | SCHEMBL20233 | CAS-1638-22-8 | p-Hydroxybutylbenzene | WLN: QR D4 | EN300-113954 | Phenol, 4-butyl- | 4-TERT-BUTYL-D9-PHENOL-2, 3, 5, 6-D4 | 4-n-Butylphenol | p-Butylphenol | A810516 | DTX

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504752663
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752663
• Canonical Smiles: CCCCC1=CC=C(C=C1)O
• IUPAC Name: 4-butylphenol
• InChIKey: CYYZDBDROVLTJU-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
• Isomeric SMILES: CCCCC1=CC=C(C=C1)O
• RTECS: SJ8922500
• Molecular Weight: 150.22
• Beilstein: 6(3)1844
• Reaxy-Rn: 2042120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042120&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• External Descriptors: phenols

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)

Sult1a1 Aryl sulfotransferase (136 Activities)

Discover Target: Sult1a1

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

L1210 (27553 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Freezing Point(°C): 22°C
• Refractive Index: 1.517
• Boil Point(°C): 245°C
• Melt Point(°C): 22 °C
• Molecular Weight: 150.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 93.000
• 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