NP-MRD: Showing NP-Card for Isobutyl pentanoate (NP0018079)

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Record Information

Version

2.0

Created at

2021-01-06 02:40:55 UTC

Updated at

2021-07-15 17:27:15 UTC

NP-MRD ID

NP0018079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isobutyl pentanoate

Provided By

NPAtlas

Description

Isobutyl valerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl pentanoate is found in Aspergillus clavatus NRRL 1 and Eucalyptus botryoides. Based on a literature review very few articles have been published on Isobutyl valerate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104303D          

 29 28  0  0  0  0            999 V2000
    4.9568    0.4530    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4175   -0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5151   -0.0440   -0.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3526   -0.0479   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0944   -0.4871   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.6289   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.3371    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0823    1.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5116    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9285    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.6065   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.8848    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5516    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.0693   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3162   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.3978   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.0984    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5314    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.7055   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.9738   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.9307    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.7006    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.4384   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8103    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.1810    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.0793    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.1692   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2430   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.3160   -0.9672 H   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  2  0  0  0  0
  5  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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.9568    0.4530    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4175   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.0440   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0479   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.4871   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.6289   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.3371    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0823    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5116    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9285    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.6065   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.8848    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5516    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.0693   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3162   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.3978   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.0984    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5314    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.7055   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.9738   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.9307    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.7006    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.4384   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8103    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.1810    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.0793    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.1692   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2430   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.3160   -0.9672 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  2  0
  5  7  1  0
  7  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
  8 21  1  0
  8 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


  Mrv1652306242104303D          

 29 28  0  0  0  0            999 V2000
    4.9568    0.4530    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4175   -0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5151   -0.0440   -0.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3526   -0.0479   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0944   -0.4871   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.6289   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.3371    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0823    1.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5116    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9285    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.6065   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.8848    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5516    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.0693   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3162   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.3978   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.0984    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5314    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.7055   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.9738   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.9307    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.7006    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.4384   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8103    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.1810    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.0793    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.1692   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2430   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.3160   -0.9672 H   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  2  0  0  0  0
  5  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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
ADNADZOSMJDVIS-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.189908886584064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl pentanoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.756524694666666

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033293181262779

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9859

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.9568    0.4530    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4175   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.0440   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0479   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.4871   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.6289   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.3371    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0823    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5116    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9285    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.6065   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.8848    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5516    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.0693   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3162   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.3978   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.0984    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5314    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.7055   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.9738   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.9307    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.7006    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.4384   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8103    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.1810    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.0793    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.1692   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2430   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.3160   -0.9672 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  2  0
  5  7  1  0
  7  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
  8 21  1  0
  8 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

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.957   0.453   0.122  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.745   0.418  -0.789  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.515  -0.044  -0.045  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.353  -0.048  -0.962  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.094  -0.487  -0.313  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.320  -1.629  -0.509  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.653   0.337   0.518  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.838  -0.082   1.134  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.917  -0.512   0.214  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.133  -0.929   1.034  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.392   0.607  -0.691  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.656   0.885   1.116  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.325  -0.552   0.286  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.722   1.069  -0.385  0.00  0.00           H+0
HETATM   15  H   UNK     0       3.982  -0.316  -1.592  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.607   1.398  -1.264  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.740  -1.098   0.294  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.350   0.531   0.886  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.567  -0.706  -1.825  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.198   0.974  -1.369  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.556  -0.931   1.800  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.267   0.701   1.805  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.662  -1.438  -0.368  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.943  -1.810   1.664  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.928  -1.181   0.309  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.533  -0.079   1.651  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.921   0.169  -1.574  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.165   1.243  -0.182  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.585   1.316  -0.967  0.00  0.00           H+0
CONECT    1    2   12   13   14                                             
CONECT    2    1    3   15   16                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5   19   20                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21   22                                             
CONECT    9    8   10   11   23                                             
CONECT   10    9   24   25   26                                             
CONECT   11    9   27   28   29                                             
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

RDKit          3D

29 28  0  0  0  0  0  0  0  0999 V2000
    4.9568    0.4530    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4175   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.0440   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.0479   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.4871   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.6289   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.3371    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0823    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5116    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9285    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.6065   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.8848    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5516    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.0693   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.3162   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.3978   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.0984    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.5314    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.7055   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.9738   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.9307    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.7006    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.4384   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8103    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.1810    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.0793    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.1692   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.2430   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.3160   -0.9672 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  2  0
  5  7  1  0
  7  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
  8 21  1  0
  8 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

View in JSmol View NMR Assignments

Synonyms

Value	Source
Isobutyl valeric acid	Generator
2-Methylpropyl pentanoic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Mass

158.2410 Da

Monoisotopic Mass

158.13068 Da

IUPAC Name

2-methylpropyl pentanoate

Traditional Name

2-methylpropyl pentanoate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)OCC(C)C

InChI Identifier

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

InChI Key

ADNADZOSMJDVIS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus clavatus NRRL 1	NPAtlas	29765471
Eucalyptus botryoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	2.76	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.99 m³·mol⁻¹	ChemAxon
Polarizability	19.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028053

HMDB ID

HMDB0062123

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isobutyl pentanoate (NP0018079)

MOL for NP0018079 (Isobutyl pentanoate)

3D MOL for NP0018079 (Isobutyl pentanoate)

3D SDF for NP0018079 (Isobutyl pentanoate)

3D-SDF for NP0018079 (Isobutyl pentanoate)

PDB for NP0018079 (Isobutyl pentanoate)

3D PDB for NP0018079 (Isobutyl pentanoate)

SMILES for NP0018079 (Isobutyl pentanoate)

INCHI for NP0018079 (Isobutyl pentanoate)

Structure for NP0018079 (Isobutyl pentanoate)

3D Structure for NP0018079 (Isobutyl pentanoate)