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

COA

Grade & Purity:

≥96%(SDS-PAGE)

Cas Number: 153489-14-6
Molecular Weight: 112.08
MDL number: MFCD00143656
PubChem CID: 10931392

In stock

Item Number

B473845

Grouped product items
SKU	Size	Availability	Price	Qty
B473845-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$5,045.90

Basic Description

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

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoyl derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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
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

Names and Identifiers

IUPAC Name	(1,2,3,4,5,6-13C6)cyclohexatrienecarbaldehyde
INCHI	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
InChIKey	HUMNYLRZRPPJDN-ZXJNGCBISA-N
Smiles	C1=CC=C(C=C1)C=O
Isomeric SMILES	[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C=O
Molecular Weight	112.08
Reaxy-Rn	471223
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471223&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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