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Showing NP-Card for Prenyl acetate (NP0045334)

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Record Information
Version2.0
Created at2022-03-17 19:18:07 UTC
Updated at2022-03-17 19:18:07 UTC
NP-MRD IDNP0045334
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrenyl acetate
DescriptionIsopentenyl acetate, also known as dimethylallyl acetate, 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). Isopentenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopentenyl acetate is a sweet, balsam, and banana tasting compound. Outside of the human body, Isopentenyl acetate has been detected, but not quantified in, asian pears and fats and oils. Prenyl acetate is found in Pandanus tectorius. This could make isopentenyl acetate a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045334 (Prenyl acetate)


  Mrv0541 02241216342D          

  9  8  0  0  0  0            999 V2000
    1.0413    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.0004    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0045334 (Prenyl acetate)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8316   -0.1509   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.8246   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -1.9285   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.2283    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.8794    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.0079    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    0.4736    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.1315   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.3571    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.7692    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.1969   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    0.8900   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.8234    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.1003   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.2563    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    0.4589   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.6081   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9699   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    2.3949    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    0.9985    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    1.3103    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  2  3
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
  6 15  1  0
  5 13  1  0
  5 14  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0045334 (Prenyl acetate)


  Mrv0541 02241216342D          

  9  8  0  0  0  0            999 V2000
    1.0413    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.0004    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045334

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

> <INCHI_KEY>
XXIKYCPRDXIMQM-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.535287195142901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl acetate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.283794431333334

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434406889302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
36.531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045334 (Prenyl acetate)

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PDB for NP0045334 (Prenyl acetate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.944   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944   1.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.290   2.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.598   2.243   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.747   1.495   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.747   0.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.944  -2.243   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.944  -0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.290   0.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8                                                            
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0045334 (Prenyl acetate)
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SMILES for NP0045334 (Prenyl acetate)
CC(C)=CCOC(C)=O
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INCHI for NP0045334 (Prenyl acetate)
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
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Synonyms
ValueSource
Isopentenyl acetic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-acetateHMDB
2-Buten-1-ol, 3-methyl-, acetateHMDB
3,3-Dimethyl allyl acetateHMDB
3,3-Dimethylallyl acetateHMDB
3-Methyl, but-2-enyl acetateHMDB
3-Methyl-2-buten-1-ol acetateHMDB
3-Methyl-2-buten-1-ol, acetateHMDB
3-Methyl-2-buten-1-yl acetateHMDB
3-Methyl-2-butenyl acetateHMDB
3-Methyl-but-2-en-1-yl acetateHMDB
Dimethylallyl acetateHMDB
Isopent-2-enyl acetateHMDB
Prenyl acetateHMDB
3-Methylbut-2-en-1-yl acetic acidGenerator
Prenyl acetic acidGenerator
Chemical FormulaC7H12O2
Average Mass128.1690 Da
Monoisotopic Mass128.08373 Da
IUPAC Name3-methylbut-2-en-1-yl acetate
Traditional Name3-methylbut-2-en-1-yl acetate
CAS Registry Number1191-16-8
SMILES
CC(C)=CCOC(C)=O
InChI Identifier
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChI KeyXXIKYCPRDXIMQM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pandanus tectoriusLOTUS Database
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
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 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
logP1.8ALOGPS
logP1.28ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.53 m³·mol⁻¹ChemAxon
Polarizability14.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029314  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000373  
KNApSAcK IDNot Available
Chemspider ID13834  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14489  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available