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Showing NP-Card for isopropyl hexanoate (NP0268110)

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Record Information
Version2.0
Created at2022-09-08 13:07:39 UTC
Updated at2022-09-08 13:07:39 UTC
NP-MRD IDNP0268110
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisopropyl hexanoate
DescriptionIsopropyl hexanoate, also known as fema 2950 or N-C5H11C(O)OCH(CH3)2, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl hexanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isopropyl hexanoate is a berry, fresh, and fruity tasting compound. Outside of the human body, Isopropyl hexanoate has been detected, but not quantified in, fruits and milk and milk products. isopropyl hexanoate is found in Angelica gigas. This could make isopropyl hexanoate a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0268110 (isopropyl hexanoate)


  Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0268110 (isopropyl hexanoate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.3154    0.7680   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.4978    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.4174   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.6227    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.5596   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.4019    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.4386    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -0.2264   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.8486    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    1.6900   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.2520    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    0.7260   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    0.8728    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    1.6282    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -0.5027    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.4065    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.4549   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.5447    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -1.6962    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.5272   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.4983    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.4387   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.5399    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.0882   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    2.5423   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.0871   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.3094    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.7488    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.8343    0.5300 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0268110 (isopropyl hexanoate)


  Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
JSHDAORXSNJOBA-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.349107350065225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl hexanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.730173163

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04028156572732

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0268110 (isopropyl hexanoate)

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PDB for NP0268110 (isopropyl hexanoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.162  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    2    3   11                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0268110 (isopropyl hexanoate)
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SMILES for NP0268110 (isopropyl hexanoate)
CCCCCC(=O)OC(C)C
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INCHI for NP0268110 (isopropyl hexanoate)
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Isopropyl hexanoic acidGenerator
1-Methylethyl hexanoateHMDB
FEMA 2950HMDB
Hexanoic acid, 1-methylethyl esterHMDB
Hexanoic acid, isopropyl esterHMDB
Iso-propyl N-hexanoateHMDB
Isopropyl caproateHMDB
Isopropyl capronateHMDB
Isopropyl hexylateHMDB
N-C5H11C(O)OCH(CH3)2HMDB
N-Caproic acid isopropyl esterHMDB
Chemical FormulaC9H18O2
Average Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Namepropan-2-yl hexanoate
Traditional Nameisopropyl hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJSHDAORXSNJOBA-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
Angelica gigasLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.4ALOGPS
logP2.73ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.01 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040430  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020163  
KNApSAcK IDNot Available
Chemspider ID15951  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16832  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]