2,2'-Dihydroxy-4-(octyloxy)benzophenone , CAS No.85-24-5

CAS: 85-24-5 Cat. No.: D1051587 분자식: C₂₁H₂₆O₄ 분자량: 342.43 EC 번호: 201-594-6 PubChem CID: 6801

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O

IUPAC Name

(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone

InChIKey

XRCGPZWJUXJKJF-UHFFFAOYSA-N

INCHI

1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3

이성체 SMILES

CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O

PubChem CID

6801

분자량

342.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 342.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 342.183 Da
• Monoisotopic Mass: 342.183 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 384.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 85-24-5, the molecular formula is C21H26O4, and the molecular weight is 342.43 g/mol. InChIKey XRCGPZWJUXJKJF-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.