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Showing NP-Card for 2,3-dimethylbenzaldehyde (NP0281766)

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Record Information
Version2.0
Created at2022-09-09 08:19:16 UTC
Updated at2022-09-09 08:19:16 UTC
NP-MRD IDNP0281766
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dimethylbenzaldehyde
Description2,3-Dimethylbenzaldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,3-dimethylbenzaldehyde is found in Ferulago nodosa. 2,3-dimethylbenzaldehyde was first documented in 2014 (PMID: 25434408). Based on a literature review very few articles have been published on 2,3-Dimethylbenzaldehyde (PMID: 28747743).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0281766 (2,3-dimethylbenzaldehyde)


  Mrv1652309092210192D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0281766 (2,3-dimethylbenzaldehyde)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4095    0.1159    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.3914   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -1.7040   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.1946   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.3487   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.0346   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    0.8430    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.3947   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.4348    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.8611    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.6596    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.8158   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.7053    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -2.3141   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -3.2064   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -1.6794   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    1.8669    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.1470    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    2.4951   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.9446    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for NP0281766 (2,3-dimethylbenzaldehyde)


  Mrv1652309092210192D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=CC(C=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3

> <INCHI_KEY>
UIFVCPMLQXKEEU-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.012358439976149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylbenzaldehyde

> <JCHEM_LOGP>
2.7125909393333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.119842235164324

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0281766 (2,3-dimethylbenzaldehyde)

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PDB for NP0281766 (2,3-dimethylbenzaldehyde)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0281766 (2,3-dimethylbenzaldehyde)
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SMILES for NP0281766 (2,3-dimethylbenzaldehyde)
CC1=CC=CC(C=O)=C1C
Download
INCHI for NP0281766 (2,3-dimethylbenzaldehyde)
InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10O
Average Mass134.1780 Da
Monoisotopic Mass134.07316 Da
IUPAC Name2,3-dimethylbenzaldehyde
Traditional Name2,3-dimethylbenzaldehyde
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(C=O)=C1C
InChI Identifier
InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3
InChI KeyUIFVCPMLQXKEEU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ferulago nodosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoyl derivatives  
Direct ParentBenzoyl derivatives  
Alternative Parents
Substituents
  • O-xylene
    • 

  • Xylene
    • 

  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.71ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID31536  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34224  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Park JH, Lee NH, Yang YC, Lee HS: Food Protective Effects of 3-Methylbenzaldehyde Derived from Myosotis arvensis and Its Analogues against Tyrophagus putrescentiae. Sci Rep. 2017 Jul 26;7(1):6608. doi: 10.1038/s41598-017-07001-5. [PubMed:28747743  ] 
  2. Yang JY, Kim MG, Park JH, Hong ST, Lee HS: Evaluation of benzaldehyde derivatives from Morinda officinalis as anti-mite agents with dual function as acaricide and mite indicator. Sci Rep. 2014 Dec 1;4:7149. doi: 10.1038/srep07149. [PubMed:25434408  ] 
  3. LOTUS database [Link]