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Showing NP-Card for 2,4-Dimethylbenzaldehyde (NP0337972)

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Record Information
Version2.0
Created at2024-09-11 13:16:27 UTC
Updated at2024-09-11 13:16:28 UTC
NP-MRD IDNP0337972
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dimethylbenzaldehyde
Description2,4-Dimethylbenzaldehyde, also known as 1-formyl-2,4-dimethylbenzene or 2,4-xylylaldehyde, 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-). 2,4-Dimethylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-Dimethylbenzaldehyde is an almond, cherry, and naphthyl tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337972 (2,4-Dimethylbenzaldehyde)


  Mrv0541 05061306232D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for NP0337972 (2,4-Dimethylbenzaldehyde)

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3D SDF for NP0337972 (2,4-Dimethylbenzaldehyde)

  Mrv0541 05061306232D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C)=C(C=O)C=C1

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

> <INCHI_KEY>
GISVICWQYMUPJF-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.194967702744934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylbenzaldehyde

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.7125909393333334

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.109255162075955

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337972 (2,4-Dimethylbenzaldehyde)
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PDB for NP0337972 (2,4-Dimethylbenzaldehyde)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   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   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    3    5                                                  
CONECT    8    2    5    9                                                  
CONECT    9    4    6    8                                                  
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337972 (2,4-Dimethylbenzaldehyde)
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SMILES for NP0337972 (2,4-Dimethylbenzaldehyde)
CC1=CC(C)=C(C=O)C=C1
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INCHI for NP0337972 (2,4-Dimethylbenzaldehyde)
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
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Synonyms
ValueSource
1-Formyl-2,4-dimethylbenzeneHMDB
2,4-Dimethyl-benzaldehydeHMDB
2,4-DimethylbenzenecarboxaldehydeHMDB
2,4-XylylaldehydeHMDB
FEMA 3427HMDB
m-XylylaldehydeHMDB
Chemical FormulaC9H10O
Average Mass134.1751 Da
Monoisotopic Mass134.07316 Da
IUPAC Name2,4-dimethylbenzaldehyde
Traditional Name2,4-dimethylbenzaldehyde
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
InChI KeyGISVICWQYMUPJF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • M-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
logP2.36ALOGPS
logP2.71ChemAxon
logS-2.4ALOGPS
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
Polarizability15.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032142  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008868  
KNApSAcK IDNot Available
Chemspider ID21105885  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61814  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available