Vanillic Acid-13C6

CAT: 0024-sc-474599Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-474599Size:5 mg

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CAS Number

201612-56-8

Chemical Information

Vanillic Acid-13C6

CAS Number	201612-56-8
PubChem CID	71752915
IUPAC Name	4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
Molecular Formula	C8H8O4
Molecular Weight	174.10
XLogP	1.4
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	168

SMILES

CO[13C]1=[13C]([13CH]=[13CH][13C](=[13CH]1)C(=O)O)O

InChI

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,6+1,7+1

InChIKey

WKOLLVMJNQIZCI-WBJZHHNVSA-N

Chemical Structure

2D Structure

CAS: 201612-56-8

CID: 71752915

Formula: C8H8O4

MW: 174.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.10
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	174.06238774
Monoisotopic Mass	174.06238774
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	168
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-W778225-01	Vanillic acid-13C6
AB1695	Vanillic acid