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Benzoic acid-13C6

CAT: 0804-HY-N0216S1-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0216S1-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Benzoic acid-13C6 is the 13C-labeled Benzoic acid. Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi.
CAS Number
125945-98-4
UNSPSC
12352005
Hazard Statement
H302, H315, H317, H318, H334, H335
Target
Bacterial; Endogenous Metabolite; Fungal
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/benzoic-acid-13c6.html
Purity
99.66
Solubility
10 mM in DMSO|DMSO : 125mg/mL (ultrasonic)
Smiles
OC([13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1)=O
Molecular Formula
C 13C6H6O2
Molecular Weight
128.08
Precautions
H302, H315, H317, H318, H334, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Nair B, et al. Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Benzoic Acid-13C6
CAS Number125945-98-4
PubChem CID13000570
IUPAC Name(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid
Molecular FormulaC7H6O2
Molecular Weight128.077
XLogP1.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity103
SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(=O)O
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
WPYMKLBDIGXBTP-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of Benzoic Acid-13C6
CAS: 125945-98-4
CID: 13000570
Formula: C7H6O2
MW: 128.077
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.077
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass128.05690844
Monoisotopic Mass128.05690844
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity103
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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