Molecule FYI-1014364

A

Molecule Summary:

ID: FYI-1014364
Names: 4-HYDROXY-3-METHYLBENZALDEHYDE;
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
SMILES: CC1=C(C=CC(=C1)C=O)O

Received at FYIcenter.com on: 2025-04-07

Molecule ID: FYI-1014364 Edit

Molecule Names: 4-HYDROXY-3-METHYLBENZALDEHYDE;

Molecule Structure InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=C(C=CC(=C1)C=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014364
FYIcenter.com

 18 18  0     0  0  0  0  0  0999 V2000
    3.7320   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014364-3D
FYIcenter.com

 18 18  0     0  0  0  0  0  0999 V2000
   -2.8098   -1.0073    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -0.1526    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.7539    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.1501   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -0.6026    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    0.1900   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.5626   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1663   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    1.7950    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.6023   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    2.2076   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.6227   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.9298   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.6969   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.6946    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.8089    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    1.6934   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.9794    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
$$$$

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2025-04-26, 1442👍, 0💬