Showing NP-Card for ethyl 4-methylvalerate (NP0233610)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Show more...
Record Information
Version2.0
Created at2022-09-06 15:16:34 UTC
Updated at2022-09-06 15:16:35 UTC
NP-MRD IDNP0233610
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl 4-methylvalerate
DescriptionEthyl 4-methylpentanoate, also known as ethyl 4-methylvalerate or ethyl isocaproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 4-methylpentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 4-methylpentanoate is a fruity tasting compound. ethyl 4-methylvalerate is found in Artemisia salsoloides. Outside of the human body,.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0233610 (ethyl 4-methylvalerate)

  Mrv0541 05061306262D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0233610 (ethyl 4-methylvalerate)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.0396   -0.5007    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    0.6690   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.5318   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.5075   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    0.6077    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.3610   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.3501    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.1975   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.1749    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -1.1313   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.2125    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -0.8264    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.3841    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    1.6128   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    0.6268   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    1.2467   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.5930   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.5713    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.2521    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    1.0103   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.0118    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -0.7906    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.1828    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -1.9125   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -1.0826   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -1.3379   -1.0974 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
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0233610 (ethyl 4-methylvalerate)

  Mrv0541 05061306262D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233610

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
OFQRUTMGVBMTFQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.24563256576178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-methylpentanoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.156048569666666

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032228778584181

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.538900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-methylpentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0233610 (ethyl 4-methylvalerate)

Download
PDB for NP0233610 (ethyl 4-methylvalerate)
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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1   10                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    2    3    5                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0233610 (ethyl 4-methylvalerate)
Download
SMILES for NP0233610 (ethyl 4-methylvalerate)
CCOC(=O)CCC(C)C
Download
INCHI for NP0233610 (ethyl 4-methylvalerate)
InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 4-methylpentanoic acidGenerator
Ethyl 4-methylvalerateHMDB
Ethyl isocaproateHMDB
Ethyl isohexanoateHMDB
Pentanoic acid, 4-methyl-, ethyl esterHMDB
Valeric acid, 4-methyl-, ethyl esterHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Nameethyl 4-methylpentanoate
Traditional Nameethyl 4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChI KeyOFQRUTMGVBMTFQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia salsoloidesLOTUS 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 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
logP2.64ALOGPS
logP2.16ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.54 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032272  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009400  
KNApSAcK IDNot Available
Chemspider ID104984  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117477  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]