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Showing NP-Card for tert-amylphenol (NP0254282)

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Record Information
Version2.0
Created at2022-09-07 18:23:59 UTC
Updated at2022-09-07 18:23:59 UTC
NP-MRD IDNP0254282
Secondary Accession NumbersNone
Natural Product Identification
Common Nametert-amylphenol
Description4-Tert-Amylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. tert-amylphenol is found in Paullinia cupana. 4-Tert-Amylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0254282 (tert-amylphenol)


  Mrv1572004221603102D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    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
    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   -0.4125    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   -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  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for NP0254282 (tert-amylphenol)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9884    1.0304   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.0094   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.3631   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -1.0900   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.2069    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.1666   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.4961   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -0.3074   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    0.2460    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.4663    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.6007    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.3895    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.4545    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    2.1028    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.7690   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.6152   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    1.6113    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.8809   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.2021   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.7810   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.2378    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.7921    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -1.2937    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.9269   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -0.5793   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.3346    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    1.0332    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.6610    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0254282 (tert-amylphenol)


  Mrv1572004221603102D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    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
    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   -0.4125    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   -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  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254282

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

> <INCHI_KEY>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.248

> <EXACT_MASS>
164.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44486372476223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methylbutan-2-yl)phenol

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.6593054300000007

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233451747230736

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447512581653521

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.30580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-amylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0254282 (tert-amylphenol)

Download
PDB for NP0254282 (tert-amylphenol)
HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   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       2.667   1.540   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  -0.770   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
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    5    6   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    2    3    4    9                                             
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0254282 (tert-amylphenol)
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SMILES for NP0254282 (tert-amylphenol)
CCC(C)(C)C1=CC=C(O)C=C1
Download
INCHI for NP0254282 (tert-amylphenol)
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
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View in JSmol
Synonyms
ValueSource
4-t-AmylphenolKegg
4-Tert-pentylphenolKegg
4-Tert-pentyphenolMeSH
Para-tertiary-amyl-phenolMeSH
p-Tert-amylphenol, monosodium saltMeSH
p-Tert-amylphenol, monopotassium saltMeSH
p-Tert-amylphenolMeSH
Chemical FormulaC11H16O
Average Mass164.2480 Da
Monoisotopic Mass164.12012 Da
IUPAC Name4-(2-methylbutan-2-yl)phenol
Traditional Nametert-amylphenol
CAS Registry NumberNot Available
SMILES
CCC(C)(C)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
InChI KeyNRZWYNLTFLDQQX-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
Paullinia cupanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.92ALOGPS
logP3.66ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.31 m³·mol⁻¹ChemAxon
Polarizability19.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14226  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6643  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]