Benz-¹³C₆-aldehyde - ≥99 atom% 13C , CAS No.153489-14-6

CAS: 153489-14-6 Cat. No.: B473845 분자식: ¹³C₆H₅CHO 분자량: 112.08 EC 번호: 694-267-6

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

SCHEMBL10051945 | Benz-13C6-aldehyde, 99 atom % 13C | Benz-13C6-aldehyde | DTXSID50448670 | benz-13c 6-aldehyde | (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde

Storage

Room temperature

Specifications

동의어

SCHEMBL10051945 | Benz-13C6-aldehyde, 99 atom % 13C | Benz-13C6-aldehyde | DTXSID50448670 | benz-13c 6-aldehyde | (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde

사양 및 순도

≥99 atom% 13C

보관 조건

Room temperature

순수함

≥96%(SDS-PAGE)

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C=O
• IUPAC Name: (1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde
• InChIKey: HUMNYLRZRPPJDN-ZXJNGCBISA-N
• INCHI: 1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1+1,2+1,3+1,4+1,5+1,7+1
• 이성체 SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C=O
• 분자량: 112.08
• Reaxy-Rn: 471223
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471223&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 112.078 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 112.062 Da
• Monoisotopic Mass: 112.062 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.500
• Isotope Atom Count: 6
• 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

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

The CAS Number is 153489-14-6, the molecular formula is 13C6H5CHO, and the molecular weight is 112.08 g/mol. InChIKey HUMNYLRZRPPJDN-ZXJNGCBISA-N.

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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.