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3-Methoxybenzaldehyde

CAT: 1489-M3180-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:1489-M3180-02Size:25 g
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CAS Number
591-31-1
Purity
0.98

Chemical Information

3-Methoxybenzaldehyde

3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.

CAS Number591-31-1
PubChem CID11569
IUPAC Name3-methoxybenzaldehyde
Molecular FormulaC8H8O2
Molecular Weight136.15
XLogP1.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity112
SMILES
COC1=CC=CC(=C1)C=O
InChI
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey
WMPDAIZRQDCGFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methoxybenzaldehyde
CAS: 591-31-1
CID: 11569
Formula: C8H8O2
MW: 136.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.15
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass136.052429494
Monoisotopic Mass136.052429494
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity112
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
TRC-M261135-5G3-Methoxybenzaldehyde
9130083‐METHOXYBENZALDEHYDE
OR300707-013-Methoxybenzaldehyde oxime
IZA51500-013-Cyclopropoxy-4-methoxybenzaldehyde
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FE46457-013-Ethoxy-4-methoxybenzaldehyde
FE46006-014-Ethoxy-3-methoxybenzaldehyde
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