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Showing NP-Card for sec-amyl acetate (NP0211660)

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Record Information
Version2.0
Created at2022-09-05 10:02:16 UTC
Updated at2022-09-05 10:02:16 UTC
NP-MRD IDNP0211660
Secondary Accession NumbersNone
Natural Product Identification
Common Namesec-amyl acetate
Description(±)-2-Pentanol acetate, also known as 2-acetoxypentane or 2-pentyl 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) (±)-2-Pentanol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa) (±)-2-Pentanol acetate is a herbal and tropical tasting compound. sec-amyl acetate is found in Musa paradisiaca. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0211660 (sec-amyl acetate)


  Mrv0541 05061306012D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    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
   -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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  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 NP0211660 (sec-amyl acetate)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.5617    1.2645    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.1273   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.1065    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.9663   -0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7099   -2.3465   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.0858    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.9037   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.8783    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.9966   -1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    0.8808    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.8612    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    1.9611    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    0.4597   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.1117    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -1.4835    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8887   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -0.7275   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -2.2379   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.5020    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -3.1284   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.9002    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.8399   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    1.5116    1.3132 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
  4 17  1  6
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

3D SDF for NP0211660 (sec-amyl acetate)


  Mrv0541 05061306012D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    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
   -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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  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>
NP0211660

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
GQKZRWSUJHVIPE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.993459335844932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-2-yl acetate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.6630223810000002

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001964255797269

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentanol acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0211660 (sec-amyl acetate)

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PDB for NP0211660 (sec-amyl 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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.588  -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    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    9                                                  
CONECT    7    3    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 NP0211660 (sec-amyl acetate)
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SMILES for NP0211660 (sec-amyl acetate)
CCCC(C)OC(C)=O
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INCHI for NP0211660 (sec-amyl acetate)
InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
(±)-2-pentanol acetic acidGenerator
2-AcetoxypentaneHMDB
2-Pentanol, 2-acetateHMDB
2-Pentanol, acetateHMDB
2-Pentyl acetateHMDB
Acetic acid, 2-pentyl esterHMDB
Pentan-2-yl acetic acidGenerator
Chemical FormulaC7H14O2
Average Mass130.1849 Da
Monoisotopic Mass130.09938 Da
IUPAC Namepentan-2-yl acetate
Traditional Name2-pentanol acetate
CAS Registry NumberNot Available
SMILES
CCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
InChI KeyGQKZRWSUJHVIPE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Musa paradisiacaLOTUS Database
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
logP2.4ALOGPS
logP1.66ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.71 m³·mol⁻¹ChemAxon
Polarizability14.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031600  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008232  
KNApSAcK IDNot Available
Chemspider ID11775  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12278  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]