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Vanillylmandelic Acid-d3 Ethyl Ester

CAT: 0572-TRC-V097617-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V097617-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329499-52-6
Synonyms
4-Hydroxy-3-methoxy-mandelic Acid-d3 Ethyl Ester; α,4-Dihydroxy-3-methoxy-benzeneacetic Acid-d3 Ethyl Ester;
Hazard Statement
Causes skin irritation
Smiles
OC1=CC=C(C(C(OCC)=O)O)C=C1OC([2H])([2H])[2H]
Molecular Formula
C11H11D3O5
Molecular Weight
229.24
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Vanillylmandelic Acid-d3 Ethyl Ester
CAS Number1329499-52-6
PubChem CID71752926
IUPAC Nameethyl 2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetate
Molecular FormulaC11H14O5
Molecular Weight229.24
XLogP1.1
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity230
SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)OCC)O)O
InChI
InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-8(12)9(6-7)15-2/h4-6,10,12-13H,3H2,1-2H3/i2D3
InChIKey
JANQOURSKMXOPR-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of Vanillylmandelic Acid-d3 Ethyl Ester
CAS: 1329499-52-6
CID: 71752926
Formula: C11H14O5
MW: 229.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.24
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass229.10295378
Monoisotopic Mass229.10295378
Topological Polar Surface Area76 Ų
Heavy Atom Count16
Formal Charge0
Complexity230
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
022739Vanillylmandelic Acid-d3 Ethyl Ester
sc-391256Vanillylmandelic Acid Ethyl Ester
008878α,4-Di-O-acetyl Vanillylmandelic Acid-d3 Ethyl Ester
MBS6035933-01alpha,4-Di-O-acetyl Vanillylmandelic Acid-d3 Ethyl Ester
CS-O-48183Mebeverine acid Ethyl Ester-d3
020218Pyrazinoic Acid-d3 Ethyl Ester
HY-W303130S-01Sinapic acid ethyl ester-d3
008877α,4-Di-O-acetyl Vanillylmandelic Acid Ethyl Ester
MBS6025184-01alpha,4-Di-O-acetyl Vanillylmandelic Acid Ethyl Ester
4190882-Phenylpropionic Acid Ethyl Ester-d3

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