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Ethyl Paraben-13C6

CAT: 0804-HY-W653994Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W653994Size:1 mg
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Description
Ethyl Paraben-13C6 (Ethyl parahydroxybenzoate-13C6) is 13C labeled Ethylparaben. Ethylparaben is the ethyl ester of paraben and is used as an antifungal preservative and food additive[1][2].
CAS Number
2075718-25-9
Product Name Alternative
Ethyl parahydroxybenzoate-13C6; Ethyl 4-hydroxybenzoate-13C6
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ethyl-paraben-13c6.html
Purity
99.65
Smiles
[H][13C]1=[13C]([13C]([H])=[13C]([13C](C(OCC)=O)=[13C]1[H])[H])O
Molecular Formula
C3 13C6H10O3
Molecular Weight
172.13
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Ethyl Paraben-13C6
CAS Number2075718-25-9
PubChem CID139024099
IUPAC Nameethyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
Molecular FormulaC9H10O3
Molecular Weight172.13
XLogP2.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity148
SMILES
CCOC(=O)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3/i3+1,4+1,5+1,6+1,7+1,8+1
InChIKey
NUVBSKCKDOMJSU-LSYAIDEBSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Paraben-13C6
CAS: 2075718-25-9
CID: 139024099
Formula: C9H10O3
MW: 172.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.13
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass172.08312319
Monoisotopic Mass172.08312319
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity148
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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