NP-MRD: Showing NP-Card for oct-1-en-1-yl acetate (NP0144790)

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Record Information

Version

2.0

Created at

2022-09-01 23:51:11 UTC

Updated at

2022-09-01 23:51:12 UTC

NP-MRD ID

NP0144790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oct-1-en-1-yl acetate

Description

Octen-1-ol acetate belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. oct-1-en-1-yl acetate is found in Bellis perennis, Chrysanthemum morifolium, Citrus sinensis, Clinopodium grandiflorum, Cunila microcephala, Heracleum persicum, Minthostachys andina, Ocimum basilicum, Ophrys sphegodes, Salvia absconditiflora and Thymus zygioides. oct-1-en-1-yl acetate was first documented in 2012 (PMID: 23022522). Based on a literature review a small amount of articles have been published on Octen-1-ol acetate (PMID: 24273874) (PMID: 32080314).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.4007    1.4924    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.9989   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.0558    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -0.5351    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -1.1364   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.6417   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.5341   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -0.2223   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.8302   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.5894   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905    1.6983   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -0.6001    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.9780   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.2750    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    2.5832   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.8825    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.5154   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.4319    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.8968    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.2659    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.3716    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.9543   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -0.4075   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.4627    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -2.1372   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.0243    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.7904   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    2.5419   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    1.3222   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    1.9968    1.0541 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  2  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
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.289   1.127   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
Octen-1-ol acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Mass

170.2520 Da

Monoisotopic Mass

170.13068 Da

IUPAC Name

oct-1-en-1-yl acetate

Traditional Name

oct-1-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCC=COC(C)=O

InChI Identifier

InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3

InChI Key

BQZSFXARLMHSGX-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
Bellis perennis	LOTUS Database	35616633
Chrysanthemum morifolium	LOTUS Database	35616633
Citrus sinensis	LOTUS Database	35616633
Clinopodium grandiflorum	LOTUS Database	35616633
Cunila microcephala	LOTUS Database	35616633
Heracleum persicum	LOTUS Database	35616633
Minthostachys andina	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Ophrys sphegodes	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Thymus zygioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Enol esters

Alternative Parents

Substituents

Enol ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	4.2	ALOGPS
logP	3.04	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.78 m³·mol⁻¹	ChemAxon
Polarizability	21.02 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

23254397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bukvicki DR, Tyagi AK, Gottardi DG, Veljic MM, Jankovic SM, Guerzoni ME, Marin PD: Assessment of the chemical composition and in vitro antimicrobial potential of extracts of the liverwort Scapania aspera. Nat Prod Commun. 2013 Sep;8(9):1313-6. [PubMed:24273874 ]
Havlikova M, Bosakova T, Petschenka G, Cabala R, Exnerova A, Bosakova Z: Analysis of defensive secretion of a milkweed bug Lygaeus equestris by 1D GC-MS and GCxGC-MS: sex differences and host-plant effect. Sci Rep. 2020 Feb 20;10(1):3092. doi: 10.1038/s41598-020-60056-9. [PubMed:32080314 ]
Vatandoost H, Sanei Dehkordi A, Sadeghi SM, Davari B, Karimian F, Abai MR, Sedaghat MM: Identification of chemical constituents and larvicidal activity of Kelussia odoratissima Mozaffarian essential oil against two mosquito vectors Anopheles stephensi and Culex pipiens (Diptera: Culicidae). Exp Parasitol. 2012 Dec;132(4):470-4. doi: 10.1016/j.exppara.2012.09.010. Epub 2012 Sep 26. [PubMed:23022522 ]
LOTUS database [Link]

Showing NP-Card for oct-1-en-1-yl acetate (NP0144790)

MOL for NP0144790 (oct-1-en-1-yl acetate)

3D MOL for NP0144790 (oct-1-en-1-yl acetate)

3D SDF for NP0144790 (oct-1-en-1-yl acetate)

3D-SDF for NP0144790 (oct-1-en-1-yl acetate)

PDB for NP0144790 (oct-1-en-1-yl acetate)

3D PDB for NP0144790 (oct-1-en-1-yl acetate)

SMILES for NP0144790 (oct-1-en-1-yl acetate)

INCHI for NP0144790 (oct-1-en-1-yl acetate)

Structure for NP0144790 (oct-1-en-1-yl acetate)

3D Structure for NP0144790 (oct-1-en-1-yl acetate)