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Methyl Paraben-13C6

CAT: 0572-TRC-M325664-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M325664-10MGSize:10 mg
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CAS Number
1581694-95-2
Synonyms
4-Hydroxybenzoic Acid Methyl Ester-13C6; 4-(Carbomethoxy)phenol-13C6; 4-(Methoxycarbonyl)phenol-13C6; 4-Hydroxybenzoic Acid Methyl Ester-13C6; 4-Hydroxymethyl Benzoate-13C6; Danisol M-13C6; E 218-13C6; Killitol-13C6; Maseptol-13C6; Mekkings M-13C6; Metaben-13C6; Metagin-13C6; Paridol-13C6; Preserval-13C6; Solbrol-13C6;
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
O[13C]1=[13CH][13CH]=[13C](C(OC)=O)[13CH]=[13CH]1
Molecular Formula
C213C6H8O3
Molecular Weight
158.1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl Paraben-13C6

See also: Methyl 4-hydroxybenzoate-1,2,3,4,5,6-13C6 (annotation moved to).

CAS Number1581694-95-2
PubChem CID117065203
IUPAC Namemethyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
Molecular FormulaC8H8O3
Molecular Weight158.10
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
COC(=O)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey
LXCFILQKKLGQFO-WBJZHHNVSA-N
Chemical Structure
2D Structure
2D structure of Methyl Paraben-13C6
CAS: 1581694-95-2
CID: 117065203
Formula: C8H8O3
MW: 158.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.10
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass158.06747313
Monoisotopic Mass158.06747313
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
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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S06130-01Sodium methyl paraben
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