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Showing NP-Card for 1,1-dibutoxybutane (NP0148821)

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Record Information
Version2.0
Created at2022-09-02 04:37:47 UTC
Updated at2022-09-02 04:37:48 UTC
NP-MRD IDNP0148821
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-dibutoxybutane
Description1,1-Dibutoxybutane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-dibutoxybutane is found in Mosla chinensis. 1,1-Dibutoxybutane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0148821 (1,1-dibutoxybutane)


  Mrv1533004241518542D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0148821 (1,1-dibutoxybutane)

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
    3.9511   -0.8511    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -1.9978    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -1.5356    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.3988   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    0.1427   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    0.6644   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    2.1622   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.8387   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    4.3031   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.1535   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -0.2559    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.8032    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -1.9570    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -2.4835    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.2397    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.1275    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.3878    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -2.4047   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -2.7760    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -2.3823   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.2502    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6939   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.4114   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.6012    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.6661    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    2.3318   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    2.6510    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    2.4059   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    4.8609   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    4.5549   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    4.5848   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    0.6074    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.0129    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -1.2030    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.0394    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -2.7874    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -1.5923   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -1.6017    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -2.9271   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -3.2311    0.8887 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END
Download

3D SDF for NP0148821 (1,1-dibutoxybutane)


  Mrv1533004241518542D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(CCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
WQRBJFZKPWPIJD-UHFFFAOYSA-N

> <FORMULA>
C12H26O2

> <MOLECULAR_WEIGHT>
202.338

> <EXACT_MASS>
202.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.2910347566523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dibutoxybutane

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.146447575

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015897349025121

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.524800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dibutoxybutane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0148821 (1,1-dibutoxybutane)

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PDB for NP0148821 (1,1-dibutoxybutane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.241   6.105   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   3.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   1.485   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.908   6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0148821 (1,1-dibutoxybutane)
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SMILES for NP0148821 (1,1-dibutoxybutane)
CCCCOC(CCC)OCCCC
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INCHI for NP0148821 (1,1-dibutoxybutane)
InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H26O2
Average Mass202.3380 Da
Monoisotopic Mass202.19328 Da
IUPAC Name1,1-dibutoxybutane
Traditional Name1,1-dibutoxybutane
CAS Registry NumberNot Available
SMILES
CCCCOC(CCC)OCCCC
InChI Identifier
InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
InChI KeyWQRBJFZKPWPIJD-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
Mosla chinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentAcetals  
Alternative Parents
Substituents
  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.8ALOGPS
logP4.15ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.52 m³·mol⁻¹ChemAxon
Polarizability26.29 ųChemAxon
Number of Rings0ChemAxon
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]