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Showing NP-Card for Tolualdehydes (mixed o-, m-, p-) (NP0333925)

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Record Information
Version2.0
Created at2024-09-09 21:17:27 UTC
Updated at2024-09-09 21:17:27 UTC
NP-MRD IDNP0333925
Secondary Accession NumbersNone
Natural Product Identification
Common NameTolualdehydes (mixed o-, m-, p-)
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333925 (Tolualdehydes (mixed o-, m-, p-))


  Mrv1533007131513502D          

 27 27  0  0  0  0            999 V2000
    0.0794   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
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3D MOL for NP0333925 (Tolualdehydes (mixed o-, m-, p-))

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3D SDF for NP0333925 (Tolualdehydes (mixed o-, m-, p-))

  Mrv1533007131513502D          

 27 27  0  0  0  0            999 V2000
    0.0794   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=O)C=C1.CC1=CC(C=O)=CC=C1.CC1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/3C8H8O/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9/h3*2-6H,1H3

> <INCHI_KEY>
KWZQFJOLXNHBNL-UHFFFAOYSA-N

> <FORMULA>
C24H24O3

> <MOLECULAR_WEIGHT>
360.453

> <EXACT_MASS>
360.172544633

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
13.170734432641648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzaldehyde; 3-methylbenzaldehyde; 4-methylbenzaldehyde

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102027743392551

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.68320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzaldehyde; 3-methylbenzaldehyde; P-tolualdehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333925 (Tolualdehydes (mixed o-, m-, p-))
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PDB for NP0333925 (Tolualdehydes (mixed o-, m-, p-))
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.148  -3.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.482  -1.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.185  -1.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.482   0.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.185   0.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.148   2.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.148  -1.968   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.148   1.112   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.185   3.422   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.669   3.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.003  -0.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.003   0.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.669  -1.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.336   0.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.002  -1.369   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.669   1.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.336  -0.599   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.002  -2.909   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.223  -8.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.445 -11.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.778 -11.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.889 -11.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.778  -9.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.445  -7.358   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.889  -9.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.445  -8.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.889  -6.588   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5    6                                                  
CONECT    9    6                                                            
CONECT   10   16                                                            
CONECT   11   12   13                                                       
CONECT   12   11   16                                                       
CONECT   13   11   17                                                       
CONECT   14   16   17                                                       
CONECT   15   17   18                                                       
CONECT   16   10   12   14                                                  
CONECT   17   13   14   15                                                  
CONECT   18   15                                                            
CONECT   19   25                                                            
CONECT   20   21   22                                                       
CONECT   21   20   23                                                       
CONECT   22   20   25                                                       
CONECT   23   21   26                                                       
CONECT   24   26   27                                                       
CONECT   25   19   22   26                                                  
CONECT   26   23   24   25                                                  
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

Download
3D PDB for NP0333925 (Tolualdehydes (mixed o-, m-, p-))
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SMILES for NP0333925 (Tolualdehydes (mixed o-, m-, p-))
CC1=CC=C(C=O)C=C1.CC1=CC(C=O)=CC=C1.CC1=CC=CC=C1C=O
Download
INCHI for NP0333925 (Tolualdehydes (mixed o-, m-, p-))
InChI=1S/3C8H8O/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9/h3*2-6H,1H3
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SynonymsNot Available
Chemical FormulaC24H24O3
Average Mass360.4530 Da
Monoisotopic Mass360.17254 Da
IUPAC Name2-methylbenzaldehyde; 3-methylbenzaldehyde; 4-methylbenzaldehyde
Traditional Name2-methylbenzaldehyde; 3-methylbenzaldehyde; P-tolualdehyde
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=O)C=C1.CC1=CC(C=O)=CC=C1.CC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/3C8H8O/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9/h3*2-6H,1H3
InChI KeyKWZQFJOLXNHBNL-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
  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Toluene
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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
logP1.99ALOGPS
logP2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.68 m³·mol⁻¹ChemAxon
Polarizability13.17 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010397  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24832083  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available