2-Hydroxy-4-(octyloxy)benzophenone(HOBP) - ≥99% , CAS No.1843-05-6

CAS: 1843-05-6 Cat. No.: H109120 Formula: C₂₁H₂₆O₃ Molecular Weight: 326.43 EC Number: 217-421-2

GRADE & PURITY ≥99%

Synonyms

CHEBI:135390 | Octabenzon | UV-531 | NCGC00164173-03 | Viosorb 130 | UF 4 | Biosorb 130 | 2-HYDROXY-4-(OCTYLOXY)BENZOPHENONE | NCGC00164173-02 | 2-Benzoyl-5-(octyloxy)phenol | SCHEMBL27387 | SMR000112471 | 2-Hydroxy-4-(octyloxy)benzophenone, 98% | OCTABEN

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CHEBI:135390 | Octabenzon | UV-531 | NCGC00164173-03 | Viosorb 130 | UF 4 | Biosorb 130 | 2-HYDROXY-4-(OCTYLOXY)BENZOPHENONE | NCGC00164173-02 | 2-Benzoyl-5-(octyloxy)phenol | SCHEMBL27387 | SMR000112471 | 2-Hydroxy-4-(octyloxy)benzophenone, 98% | OCTABEN

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Product Line

H109120-25g

Names and Identifiers

Pubchem Sid

488182178

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182178

Canonical Smiles

CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

IUPAC Name

(2-hydroxy-4-octoxyphenyl)-phenylmethanone

InChIKey

QUAMTGJKVDWJEQ-UHFFFAOYSA-N

INCHI

1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

Isomeric SMILES

CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

WGK Germany

1

RTECS

DJ1595000

Molecular Weight

326.43

Reaxy-Rn

1915198

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Aryl ketone - Phenol ether - Benzoyl - Phenoxy compound - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Toluene,Benzene; Slightly soluble in Ethanol
• Melt Point(°C): 48°C
• Molecular Weight: 326.400 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 349.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1843-05-6, the molecular formula is C21H26O3, and the molecular weight is 326.43 g/mol. InChIKey QUAMTGJKVDWJEQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.