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Methyl vanillate

CAT: 0498-bs-6947C-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6947C-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3943-74-6
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
COC1C=C(C=CC=1O)C(=O)OC
Molecular Formula
C9 H10 O4
Molecular Weight
182.17
InChI
InChI=1S/C9H10O4/c1-12-8-5-6 (9 (11) 13-2) 3-4-7 (8) 10/h3-5,10H,1-2H3
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Methyl Vanillate

Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a member of phenols, an aromatic ether and a benzoate ester. It is functionally related to a vanillic acid.

CAS Number3943-74-6
PubChem CID19844
IUPAC Namemethyl 4-hydroxy-3-methoxybenzoate
Molecular FormulaC9H10O4
Molecular Weight182.17
XLogP1.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
COC1=C(C=CC(=C1)C(=O)OC)O
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl Vanillate
CAS: 3943-74-6
CID: 19844
Formula: C9H10O4
MW: 182.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.17
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass182.05790880
Monoisotopic Mass182.05790880
Topological Polar Surface Area55.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
Isotope Atom Count0
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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