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Showing NP-Card for 4-Phenyl-2-butyl acetate (NP0338027)

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Record Information
Version2.0
Created at2024-09-11 13:31:19 UTC
Updated at2024-09-11 13:31:19 UTC
NP-MRD IDNP0338027
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Phenyl-2-butyl acetate
Description4-Phenyl-2-butyl acetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 4-Phenyl-2-butyl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338027 (4-Phenyl-2-butyl acetate)


  Mrv2104 05262316032D          

 14 14  0  0  0  0            999 V2000
   -1.4293   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
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3D MOL for NP0338027 (4-Phenyl-2-butyl acetate)

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3D SDF for NP0338027 (4-Phenyl-2-butyl acetate)

  Mrv2104 05262316032D          

 14 14  0  0  0  0            999 V2000
   -1.4293   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
IVEWTAOGAGBQGG-UHFFFAOYNA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02562863025782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbutan-2-yl acetate

> <JCHEM_LOGP>
2.7968263536666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001987319649442

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.800200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-3-acetoxybutane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338027 (4-Phenyl-2-butyl acetate)
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PDB for NP0338027 (4-Phenyl-2-butyl acetate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.668  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.000  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.334  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.001   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.668   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.000   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.333   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.334   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0338027 (4-Phenyl-2-butyl acetate)
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SMILES for NP0338027 (4-Phenyl-2-butyl acetate)
CC(CCC1=CC=CC=C1)OC(C)=O
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INCHI for NP0338027 (4-Phenyl-2-butyl acetate)
InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
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Synonyms
ValueSource
4-Phenyl-2-butyl acetic acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2580 Da
Monoisotopic Mass192.11503 Da
IUPAC Name4-phenylbutan-2-yl acetate
Traditional Name1-phenyl-3-acetoxybutane
CAS Registry NumberNot Available
SMILES
CC(CCC1=CC=CC=C1)OC(C)=O
InChI Identifier
InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChI KeyIVEWTAOGAGBQGG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.8ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability22.03 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 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