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Showing NP-Card for 2-methylanisole (NP0259697)

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Record Information
Version2.0
Created at2022-09-08 01:39:24 UTC
Updated at2025-02-11 15:49:08 UTC
NP-MRD IDNP0259697
Natural Product DOIhttps://doi.org/10.57994/3039
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methylanisole
Description1-Methoxy-2-methylbenzene, also known as O-cresol methyl ether or O-methylanisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-2-methylbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methoxy-2-methylbenzene is a sweet, earthy, and floral tasting compound. 2-methylanisole is found in Boswellia sacra and Centaurea solstitialis. 2-methylanisole was first documented in 2017 (PMID: 28812350). Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0259697 (2-methylanisole)


  Mrv0541 05061306202D          

  9  9  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
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for NP0259697 (2-methylanisole)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0763   -1.8881   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.5170   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.2069   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.8720   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.1637   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    2.3830    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    1.3299    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.0262    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -1.1480    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.0369   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.9191    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.1893    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    0.7016   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    3.0066   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    3.3974    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.4895    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.9553    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.8935    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.6160   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0259697 (2-methylanisole)


  Mrv0541 05061306202D          

  9  9  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
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3

> <INCHI_KEY>
DTFKRVXLBCAIOZ-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.778047260425577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-2-methylbenzene

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3289959396666666

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.821410877939317

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.562400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylanisole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0259697 (2-methylanisole)

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PDB for NP0259697 (2-methylanisole)
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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    5    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0259697 (2-methylanisole)
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SMILES for NP0259697 (2-methylanisole)
COC1=CC=CC=C1C
Download
INCHI for NP0259697 (2-methylanisole)
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
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View in JSmol
Synonyms
ValueSource
2-MethoxytolueneChEBI
2-MethylmethoxybenzeneChEBI
Methyl O-cresyl etherChEBI
Methyl O-tolyl etherChEBI
O-Cresol methyl etherChEBI
O-Cresyl methyl etherChEBI
O-MethoxytolueneChEBI
O-MethylanisoleChEBI
1-Methoxy-2-methyl-benzeneHMDB
2-MethylanisoleHMDB
Anisole, O-methyl- (8ci)HMDB
FEMA 2680HMDB
Methyl O-methylphenyl etherHMDB
Methyl-O-cresolHMDB
O-Methyl-anisoleHMDB
O-MethylanisolHMDB
Chemical FormulaC8H10O
Average Mass122.1644 Da
Monoisotopic Mass122.07316 Da
IUPAC Name1-methoxy-2-methylbenzene
Traditional Name2-methylanisole
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1C
InChI Identifier
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI KeyDTFKRVXLBCAIOZ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
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
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-07-05View Spectrum
Species
Species of Origin
Species NameSourceReference
Boswellia sacraLOTUS Database
Centaurea solstitialisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Toluene
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.6ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.56 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032074  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008787  
KNApSAcK IDNot Available
Chemspider ID21105959  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxytoluene  
METLIN IDNot Available
PubChem Compound33637  
PDB IDNot Available
ChEBI ID141702  
Good Scents IDNot Available
References
General References
  1. Lee J, Malekshahi Byranvand M, Kang G, Son SY, Song S, Kim GW, Park T: Green-Solvent-Processable, Dopant-Free Hole-Transporting Materials for Robust and Efficient Perovskite Solar Cells. J Am Chem Soc. 2017 Sep 6;139(35):12175-12181. doi: 10.1021/jacs.7b04949. Epub  2017 Aug 25. [PubMed:28812350  ] 
  2. LOTUS database [Link]