Np mrd loader

Showing NP-Card for isopropyl propionate (NP0276642)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 00:52:39 UTC
Updated at2022-09-09 00:52:39 UTC
NP-MRD IDNP0276642
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisopropyl propionate
DescriptionIsopropyl propionate, also known as C2H5C(O)OCH(CH3)2 or fema 2959, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopropyl propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl propionate is a sweet, banana, and bitter tasting compound. isopropyl propionate is found in Fragaria ananassa. Outside of the human body,.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0276642 (isopropyl propionate)


  Mrv0541 02241219102D          

  8  7  0  0  0  0            999 V2000
    0.3709    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0276642 (isopropyl propionate)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4200   -0.1266    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.0365   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.0870    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.2972    1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.0320   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.0583    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -1.1052   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.2887    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -1.2183    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.0920    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.5031   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.0490   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -0.6829   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.2474    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.0033   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -2.1326   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.9063    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.9809    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.1905   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.6927   -0.9867 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for NP0276642 (isopropyl propionate)


  Mrv0541 02241219102D          

  8  7  0  0  0  0            999 V2000
    0.3709    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
IJMWOMHMDSDKGK-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931901463070506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl propanoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3964671680000003

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037229572056411

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0276642 (isopropyl propionate)

Download
PDB for NP0276642 (isopropyl propionate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.692   0.769   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.924  -3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692  -0.769   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.692  -1.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.924   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.538   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.538   3.079   0.000  0.00  0.00           C+0
CONECT    1    4    7                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0276642 (isopropyl propionate)
Download
SMILES for NP0276642 (isopropyl propionate)
CCC(=O)OC(C)C
Download
INCHI for NP0276642 (isopropyl propionate)
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Isopropyl propionic acidGenerator
1-Methylethyl propanoateHMDB
C2H5C(O)OCH(CH3)2HMDB
FEMA 2959HMDB
Iso-propyl N-propionateHMDB
Iso-propyl propanoateHMDB
Isopropyl ester OF propanoic acidHMDB
Isopropyl propanoateHMDB
Propanoic acid, 1-methylethyl esterHMDB
Propionic acid isopropyl esterHMDB
Propionic acid, isopropyl esterHMDB
Propan-2-yl propanoic acidGenerator
Chemical FormulaC6H12O2
Average Mass116.1583 Da
Monoisotopic Mass116.08373 Da
IUPAC Namepropan-2-yl propanoate
Traditional Nameisopropyl propionate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(C)C
InChI Identifier
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChI KeyIJMWOMHMDSDKGK-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
Fragaria x ananassaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.73ALOGPS
logP1.4ChemAxon
logS-0.95ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.21 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030056  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001363  
KNApSAcK IDNot Available
Chemspider ID11992  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12508  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]