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Ethylvanillin acetate

CAT: 0931-T2948-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T2948-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72207-94-4
Target
Others
Related Pathways
Others
Purity
0.9973
Bioactivity
Ethyl vanillin acetate, the ethyl acetate form of ethyl vanillin, is utilized as a flavoring agent in chocolate or confectionery.
Smiles
CCOC1=C(OC(C)=O)C=CC(C=O)=C1
Molecular Formula
C11H12O4
Molecular Weight
208.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benzaldehyde, 4-(acetyloxy)-3-ethoxy-
CAS Number72207-94-4
PubChem CID155708
IUPAC Name(2-ethoxy-4-formylphenyl) acetate
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP1.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity227
SMILES
CCOC1=C(C=CC(=C1)C=O)OC(=O)C
InChI
InChI=1S/C11H12O4/c1-3-14-11-6-9(7-12)4-5-10(11)15-8(2)13/h4-7H,3H2,1-2H3
InChIKey
XRZFVPCFHPIMAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzaldehyde, 4-(acetyloxy)-3-ethoxy-
CAS: 72207-94-4
CID: 155708
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity227
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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CatalogName
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