Showing NP-Card for Pentyl acetate (NP0049301)

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Record Information
Version2.0
Created at2022-03-17 21:10:17 UTC
Updated at2022-03-17 21:10:18 UTC
NP-MRD IDNP0049301
Secondary Accession NumbersNone
Natural Product Identification
Common NamePentyl acetate
DescriptionPentyl acetate, also known as amyl acetic ester or amyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentyl acetate is a banana, ethereal, and fruity tasting compound. Outside of the human body, Pentyl acetate has been detected, but not quantified in, several different foods, such as evergreen blackberries, papaya, peachs, cocoa beans, and asian pears. This could make pentyl acetate a potential biomarker for the consumption of these foods. Pentyl acetate is found in Akebia trifoliata, Fragaria ananassa and Polygala senega. An acetate ester of pentanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049301 (Pentyl acetate)

  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  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 NP0049301 (Pentyl acetate)

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3D SDF for NP0049301 (Pentyl acetate)
  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  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>
NP0049301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
PGMYKACGEOXYJE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496642448587323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.6910160213333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812174629618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049301 (Pentyl acetate)
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PDB for NP0049301 (Pentyl acetate)
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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    2    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 NP0049301 (Pentyl acetate)
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SMILES for NP0049301 (Pentyl acetate)
CCCCCOC(C)=O
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INCHI for NP0049301 (Pentyl acetate)
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
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Synonyms
ValueSource
Amyl acetateChEBI
Amyl acetic esterChEBI
Amyl acetic acidGenerator
Pentyl acetic acidGenerator
1-AcetoxypentaneHMDB
1-Pentanol acetateHMDB
1-Pentanol, acetateHMDB
1-Pentyl acetateHMDB
Acetic acid N-amyl esterHMDB
Acetic acid, amyl esterHMDB
Acetic acid, N-pentyl esterHMDB
Acetic acid, pentyl esterHMDB
Amyl acetic etherHMDB
N-Amyl acetateHMDB
N-Pentyl acetateHMDB
N-Pentyl ethanoateHMDB
Chemical FormulaC7H14O2
Average Mass130.1849 Da
Monoisotopic Mass130.09938 Da
IUPAC Namepentyl acetate
Traditional Nameamyl acetate
CAS Registry Number628-63-7
SMILES
CCCCCOC(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI KeyPGMYKACGEOXYJE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP2.46ALOGPS
logP1.69ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039095  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018599  
KNApSAcK IDNot Available
Chemspider ID11843  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmyl acetate  
METLIN IDNot Available
PubChem Compound12348  
PDB IDNot Available
ChEBI ID87362  
Good Scents IDNot Available
References
General ReferencesNot Available