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Showing NP-Card for triethylphosphine (NP0239286)

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Record Information
Version2.0
Created at2022-09-06 22:51:11 UTC
Updated at2022-09-06 22:51:11 UTC
NP-MRD IDNP0239286
Secondary Accession NumbersNone
Natural Product Identification
Common Nametriethylphosphine
DescriptionTriethylphosphine, also known as PET3, belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl). Being a relatively compact phosphine, several can bind to a single transition metal, as illustrated by the existence of Pt(PEt3)4. Similarly, it is also easily alkylated to give phosphonium derivatives. Triethylphosphine is a very strong basic compound (based on its pKa). Triethylphosphine is the organophosphorus compound with the formula P(CH2CH3)3, commonly abbreviated as PEt3. It converts to non-pyrophoric phosphine oxide upon treatment with bleach. triethylphosphine is found in Liriope muscari. It is a pyramidal molecule with approximate C3v symmetry.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0239286 (triethylphosphine)


  Mrv0541 05031421422D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0239286 (triethylphosphine)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.6840   -0.8410   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.1502    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.0736   -0.4784 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.4107    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    2.6409   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.6249   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.4962    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.1074   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -1.3171    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -1.5866   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.6559    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    0.8885    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.4570    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    1.5314   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    2.4963   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    3.5319    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    2.9194   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -2.0876   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.3993    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -1.1705    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.5220   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.8439   -0.6568 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
  4  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

3D SDF for NP0239286 (triethylphosphine)


  Mrv0541 05031421422D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCP(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3

> <INCHI_KEY>
RXJKFRMDXUJTEX-UHFFFAOYSA-N

> <FORMULA>
C6H15P

> <MOLECULAR_WEIGHT>
118.1571

> <EXACT_MASS>
118.091136992

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152625091602651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylphosphane

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
1.7648000000000001

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.968802101661574

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.050799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylphosphine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0239286 (triethylphosphine)

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PDB for NP0239286 (triethylphosphine)
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    3    7                                                       
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0239286 (triethylphosphine)
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SMILES for NP0239286 (triethylphosphine)
CCP(CC)CC
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INCHI for NP0239286 (triethylphosphine)
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
PEt3ChEBI
Triethyl phosphineChEBI
TRIETHYLPHOSPHANEChEBI
Chemical FormulaC6H15P
Average Mass118.1571 Da
Monoisotopic Mass118.09114 Da
IUPAC Nametriethylphosphane
Traditional Nametriethylphosphine
CAS Registry NumberNot Available
SMILES
CCP(CC)CC
InChI Identifier
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyRXJKFRMDXUJTEX-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
Liriope muscariLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganophosphorus compounds  
ClassOrganic phosphines and derivatives  
Sub ClassNot Available
Direct ParentOrganic phosphines and derivatives  
Alternative Parents
Substituents
  • Phosphine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.63ALOGPS
logP1.76ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.05 m³·mol⁻¹ChemAxon
Polarizability14.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriethylphosphine  
METLIN IDNot Available
PubChem Compound27365  
PDB IDNot Available
ChEBI ID39971  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]