NP-MRD: Showing NP-Card for 2-(pentyloxy)ethyl acetate (NP0191819)

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Record Information

Version

2.0

Created at

2022-09-04 08:53:31 UTC

Updated at

2022-09-04 08:53:31 UTC

NP-MRD ID

NP0191819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(pentyloxy)ethyl acetate

Description

2-(Pentyloxy)ethyl 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-(Pentyloxy)ethyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-(pentyloxy)ethyl acetate is found in Vitis vinifera. Based on a literature review very few articles have been published on 2-(pentyloxy)ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8226    0.3656   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    0.3101   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.1101    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.1667    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -1.1656    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.5293   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.8061   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.2011    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.8868    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.2580   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    1.0391   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076   -0.9627    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.2093    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -0.6118    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    0.5395   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341   -0.3804   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.3340   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    0.5198    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.1764    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    0.8741    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.3656    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -0.8011   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -2.1208    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.2555   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.5041   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -0.3046    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.9969    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    1.9691   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    1.3020    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.4552   -1.3032 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.575   5.335   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
2-(Pentyloxy)ethyl acetic acid	Generator

Chemical Formula

C₉H₁₈O₃

Average Mass

174.2400 Da

Monoisotopic Mass

174.12559 Da

IUPAC Name

2-(pentyloxy)ethyl acetate

Traditional Name

2-(pentyloxy)ethyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCOCCOC(C)=O

InChI Identifier

InChI=1S/C9H18O3/c1-3-4-5-6-11-7-8-12-9(2)10/h3-8H2,1-2H3

InChI Key

INRKVKPTZMIOTG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitis vinifera	LOTUS Database	35616633

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:87270 )
ether (CHEBI:87270 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.64	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	46.93 m³·mol⁻¹	ChemAxon
Polarizability	20.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

459316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526912

PDB ID

Not Available

ChEBI ID

87270

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(pentyloxy)ethyl acetate (NP0191819)

MOL for NP0191819 (2-(pentyloxy)ethyl acetate)

3D MOL for NP0191819 (2-(pentyloxy)ethyl acetate)

3D SDF for NP0191819 (2-(pentyloxy)ethyl acetate)

3D-SDF for NP0191819 (2-(pentyloxy)ethyl acetate)

PDB for NP0191819 (2-(pentyloxy)ethyl acetate)

3D PDB for NP0191819 (2-(pentyloxy)ethyl acetate)

SMILES for NP0191819 (2-(pentyloxy)ethyl acetate)

INCHI for NP0191819 (2-(pentyloxy)ethyl acetate)

Structure for NP0191819 (2-(pentyloxy)ethyl acetate)

3D Structure for NP0191819 (2-(pentyloxy)ethyl acetate)