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Showing NP-Card for but-1-en-1-ylbenzene (NP0234988)

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Record Information
Version2.0
Created at2022-09-06 17:21:44 UTC
Updated at2022-09-06 17:21:44 UTC
NP-MRD IDNP0234988
Secondary Accession NumbersNone
Natural Product Identification
Common Namebut-1-en-1-ylbenzene
DescriptionEthylvinylbenzene, also known as 1-phenyl-1-butene, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. but-1-en-1-ylbenzene is found in Origanum sipyleum. but-1-en-1-ylbenzene was first documented in 2016 (PMID: 26724761). Based on a literature review a small amount of articles have been published on ethylvinylbenzene (PMID: 34974367) (PMID: 29674073) (PMID: 28662853).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0234988 (but-1-en-1-ylbenzene)


  Mrv1652309062219212D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0234988 (but-1-en-1-ylbenzene)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5028    0.6000    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.6965    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -0.2914    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.6064   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -0.2354   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4761    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.8149    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.4316   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2841   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.6053   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    0.4240    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    1.3747    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.9804    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -1.2864    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.3189    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.2701    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -1.1749   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.7945    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.3870    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.6773   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.5685   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.1628   -2.2525 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
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0234988 (but-1-en-1-ylbenzene)


  Mrv1652309062219212D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3

> <INCHI_KEY>
MPMBRWOOISTHJV-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.206

> <EXACT_MASS>
132.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.509310434073694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(but-1-en-1-yl)benzene

> <JCHEM_LOGP>
3.5411515436666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
but-1-en-1-ylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0234988 (but-1-en-1-ylbenzene)

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PDB for NP0234988 (but-1-en-1-ylbenzene)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   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       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0234988 (but-1-en-1-ylbenzene)
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SMILES for NP0234988 (but-1-en-1-ylbenzene)
CCC=CC1=CC=CC=C1
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INCHI for NP0234988 (but-1-en-1-ylbenzene)
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3
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View in JSmol
Synonyms
ValueSource
1-Phenyl-1-buteneMeSH
1-Phenyl-1-butene, (trans)-isomerMeSH
Chemical FormulaC10H12
Average Mass132.2060 Da
Monoisotopic Mass132.09390 Da
IUPAC Name(but-1-en-1-yl)benzene
Traditional Namebut-1-en-1-ylbenzene
CAS Registry NumberNot Available
SMILES
CCC=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3
InChI KeyMPMBRWOOISTHJV-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
Origanum sipyleumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • Aromatic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • 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
logP3.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.02 m³·mol⁻¹ChemAxon
Polarizability16.51 ųChemAxon
Number of Rings1ChemAxon
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 ID109708  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123088  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li Y, Liu S, Zhang Q, Gong W, Yin H, Yang B, Qin L, Zhao Q, Zhu Y: Sustainable hydrophilic ultrasmall carbonaceous spheres modified by click reaction for high-performance polymeric ion chromatographic stationary phase. J Chromatogr A. 2022 Jan 25;1663:462762. doi: 10.1016/j.chroma.2021.462762. Epub  2021 Dec 20. [PubMed:34974367  ] 
  2. Zhang K, Lou C, Zhu Y, Zhi M, Zeng X: Hyperbranched anion exchangers prepared from thiol-ene modified polymeric substrates for suppressed ion chromatography. Talanta. 2018 Jul 1;184:491-498. doi: 10.1016/j.talanta.2018.03.046. Epub 2018  Mar 16. [PubMed:29674073  ] 
  3. Chen S, Li XX, Shu L, Somsundaran P, Li JR: The high efficient separation of divinylbenzene and ethylvinylbenzene isomers using high performance liquid chromatography with Fe-based MILs packed columns. J Chromatogr A. 2017 Aug 11;1510:25-32. doi: 10.1016/j.chroma.2017.06.033. Epub  2017 Jun 17. [PubMed:28662853  ] 
  4. Zatirakha AV, Smolenkov AD, Shpigun OA: Preparation and chromatographic performance of polymer-based anion exchangers for ion chromatography: A review. Anal Chim Acta. 2016 Jan 21;904:33-50. doi: 10.1016/j.aca.2015.11.012. Epub 2015  Dec 2. [PubMed:26724761  ] 
  5. LOTUS database [Link]