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Showing NP-Card for 2-Methoxybenzaldehyde (NP0047733)

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Record Information
Version2.0
Created at2022-03-17 20:45:02 UTC
Updated at2022-03-17 20:45:02 UTC
NP-MRD IDNP0047733
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methoxybenzaldehyde
Description2-Methoxybenzaldehyde, also known as 2-anisaldehyde or O-formylanisole, 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-). The related isomer 4-anisaldehyde is a better known, being a commercial flavorant. 2-Methoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methoxybenzaldehyde is an organic compound with the formula CH3OC6H4CHO. 2-Methoxybenzaldehyde is a sweet, acetophenone, and almond tasting compound. Outside of the human body, 2-Methoxybenzaldehyde has been detected, but not quantified in, chinese cinnamons and herbs and spices. This could make 2-methoxybenzaldehyde a potential biomarker for the consumption of these foods. It is a colorless solid with a pleasant aroma. The molecule consists of a benzene ring with formyl and a methoxy groups on adjacent positions. 2-Methoxybenzaldehyde is found in Cinnamomum zeylanicum . 2-Anisaldehyde is prepared commercially by formylation of anisole.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047733 (2-Methoxybenzaldehyde)


  Mrv0541 02241217122D          

 10 10  0  0  0  0            999 V2000
    1.6463   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for NP0047733 (2-Methoxybenzaldehyde)

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3D SDF for NP0047733 (2-Methoxybenzaldehyde)

  Mrv0541 02241217122D          

 10 10  0  0  0  0            999 V2000
    1.6463   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

> <INCHI_KEY>
PKZJLOCLABXVMC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.849351191012603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868491761014014

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 2-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047733 (2-Methoxybenzaldehyde)
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PDB for NP0047733 (2-Methoxybenzaldehyde)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.073  -0.632   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.724   0.118   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.375  -0.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.452  -2.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.897  -3.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.243  -2.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.243  -0.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.971   0.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.971   1.615   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.378   2.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   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 NP0047733 (2-Methoxybenzaldehyde)
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SMILES for NP0047733 (2-Methoxybenzaldehyde)
COC1=CC=CC=C1C=O
Download
INCHI for NP0047733 (2-Methoxybenzaldehyde)
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
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Synonyms
ValueSource
2-AnisaldehydeHMDB
2-Methoxy-benzaldehydeHMDB
2-MethoxybenzenecarboxaldehydeHMDB
2-MethoxyphenylformaldehydeHMDB
6-MethoxybenzaldehydeHMDB
O-Anisaldehyde, 8ciHMDB
O-FormylanisoleHMDB
O-Methoxy-benzaldehydeHMDB
O-MethoxybenzaldehydeHMDB
Salicylaldehyde methyl etherHMDB
Chemical FormulaC8H8O2
Average Mass136.1479 Da
Monoisotopic Mass136.05243 Da
IUPAC Name2-methoxybenzaldehyde
Traditional Namebenzaldehyde, 2-methoxy-
CAS Registry Number135-02-4
SMILES
COC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChI KeyPKZJLOCLABXVMC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamomum aromaticumFooDB
Cinnamomum verumPlant
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
  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Anisole
    • 

  • Aryl-aldehyde
    • 

  • Alkyl aryl ether
    • 

  • Ether
    • 

  • 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
logP1.59ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability13.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033766  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011913  
KNApSAcK IDNot Available
Chemspider ID21111781  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzaldehyde  
METLIN IDNot Available
PubChem Compound8658  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available