Showing NP-Card for isopropyl butyrate (NP0328569)

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Record Information
Version2.0
Created at2022-09-12 12:09:34 UTC
Updated at2022-09-12 12:09:34 UTC
NP-MRD IDNP0328569
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisopropyl butyrate
DescriptionIsopropyl butyrate, also known as 2-propyl butanoate or fema 2935, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isopropyl butyrate is a sweet, estery, and ether tasting compound. Outside of the human body, Isopropyl butyrate has been detected, but not quantified in, alcoholic beverages and fruits. isopropyl butyrate is found in Fragaria ananassa. This could make isopropyl butyrate a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0328569 (isopropyl butyrate)

  Mrv0541 05061311172D          

  9  8  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0328569 (isopropyl butyrate)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7681    0.2954    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.1589    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.1057   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -0.5362   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.6936   -1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.2952   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.1825   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.1949    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    0.6790   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.0227   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    1.4091    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.1378    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -1.1621    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.5665    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.8915   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -0.8151   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -1.1969   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -0.6853    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.7568    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.8401    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.3311   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    1.7501   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5906   -2.0971 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0328569 (isopropyl butyrate)

  Mrv0541 05061311172D          

  9  8  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328569

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
FFOPEPMHKILNIT-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.091043869350628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl butanoate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8410358330000003

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0401733639629285

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8081

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0328569 (isopropyl butyrate)

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PDB for NP0328569 (isopropyl butyrate)
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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    3    9                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0328569 (isopropyl butyrate)
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SMILES for NP0328569 (isopropyl butyrate)
CCCC(=O)OC(C)C
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INCHI for NP0328569 (isopropyl butyrate)
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
Isopropyl butyric acidGenerator
1-Methylethyl butanoateHMDB
2-Propyl butanoateHMDB
Butanoic acid, 1-methylethyl esterHMDB
Butanoic acid, 2-methylethyl esterHMDB
Butyric acid, isopropyl esterHMDB
FEMA 2935HMDB
Isopropyl butanoateHMDB
Isopropyl N-butyrateHMDB
N-Butyric acid isopropyl esterHMDB
N-C3H7C(O)OCH(CH3)2HMDB
Chemical FormulaC7H14O2
Average Mass130.1849 Da
Monoisotopic Mass130.09938 Da
IUPAC Namepropan-2-yl butanoate
Traditional Nameisopropyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChI KeyFFOPEPMHKILNIT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
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 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
logP2.23ALOGPS
logP1.84ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.81 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039619  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019247  
KNApSAcK IDNot Available
Chemspider ID55130  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61184  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]