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4-Acetoxy-3-methoxybenzaldehyde

CAT: 0926-FA71248-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-FA71248-01Size:100 g
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CAS Number
881-68-5
Synonyms
Vanillin acetate;4-Formyl-2-methoxyphenylacetate;4-Acetylvanillin
MDL Number
MFCD00003362
Smiles
CC (=O) OC1=C (C=C (C=C1) C=O) OC
Molecular Formula
C10H10O4
Molecular Weight
194.18 g/mol
Controlled
No

Chemical Information

Vanillin acetate

Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of phenyl acetates, a member of benzaldehydes and a monomethoxybenzene. It is functionally related to a vanillin.

CAS Number881-68-5
PubChem CID61229
IUPAC Name(4-formyl-2-methoxyphenyl) acetate
Molecular FormulaC10H10O4
Molecular Weight194.18
XLogP0.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity214
SMILES
CC(=O)OC1=C(C=C(C=C1)C=O)OC
InChI
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
InChIKey
PZSJOBKRSVRODF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillin acetate
CAS: 881-68-5
CID: 61229
Formula: C10H10O4
MW: 194.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.18
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass194.05790880
Monoisotopic Mass194.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity214
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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