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3-Methoxysalicylaldehyde

CAT: 0127-BUP18948Size: 1 mLDry Ice: NoHazardous: No
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CAT#:0127-BUP18948Size:1 mL
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CAS Number
148-53-8
Purity
=98%
Smiles
COC1=CC=CC(C=O)=C1O

Chemical Information

o-Vanillin

Ortho-vanillin is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of guaiacols and a member of benzaldehydes. It is functionally related to a salicylaldehyde.

CAS Number148-53-8
PubChem CID8991
IUPAC Name2-hydroxy-3-methoxybenzaldehyde
Molecular FormulaC8H8O3
Molecular Weight152.15
XLogP1.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity135
SMILES
COC1=CC=CC(=C1O)C=O
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
InChIKey
JJVNINGBHGBWJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of o-Vanillin
CAS: 148-53-8
CID: 8991
Formula: C8H8O3
MW: 152.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.15
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass152.047344113
Monoisotopic Mass152.047344113
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity135
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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