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Showing NP-Card for 2,4-Hexadienyl butyrate (NP0338549)

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Record Information
Version2.0
Created at2024-09-11 15:59:39 UTC
Updated at2024-09-11 15:59:39 UTC
NP-MRD IDNP0338549
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Hexadienyl butyrate
Description2,4-Hexadienyl butyrate, also known as sorbyl butyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2,4-Hexadienyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2,4-Hexadienyl butyrate is a cheese, dairy, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338549 (2,4-Hexadienyl butyrate)


  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
    7.0638   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    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
    6.3493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0338549 (2,4-Hexadienyl butyrate)

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3D SDF for NP0338549 (2,4-Hexadienyl butyrate)

  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
    7.0638   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    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
    6.3493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338549

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
PTJGYWXDEDRLPB-TWTPFVCWSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.257816035376933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl butanoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.7127533449999994

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043257142740123

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.79550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338549 (2,4-Hexadienyl butyrate)
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PDB for NP0338549 (2,4-Hexadienyl 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      13.186  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -3.286   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      11.852  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0338549 (2,4-Hexadienyl butyrate)
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SMILES for NP0338549 (2,4-Hexadienyl butyrate)
CCCC(=O)OC\C=C\C=C\C
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INCHI for NP0338549 (2,4-Hexadienyl butyrate)
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
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Synonyms
ValueSource
2,4-Hexadienyl butyric acidGenerator
2,4-Hexadienol butanoateHMDB
2,4-Hexadienol monobutyrateHMDB
Butanoic acid, 2,4-hexadien-1-yl esterHMDB
Butanoic acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl ester (8ci)HMDB
Hexa-2,4-dienyl butyrateHMDB
Sorbyl butyrateHMDB
Chemical FormulaC10H16O2
Average Mass168.2328 Da
Monoisotopic Mass168.11503 Da
IUPAC Name(2E,4E)-hexa-2,4-dien-1-yl butanoate
Traditional Name(2E,4E)-hexa-2,4-dien-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OC\C=C\C=C\C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChI KeyPTJGYWXDEDRLPB-TWTPFVCWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.15ALOGPS
logP2.71ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.8 m³·mol⁻¹ChemAxon
Polarizability20.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032312  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009560  
KNApSAcK IDNot Available
Chemspider ID5020873  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6537958  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References