NP-MRD: Showing NP-Card for 2-Butyl-2-octenal (NP0083737)

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Record Information

Version

2.0

Created at

2022-04-29 04:41:28 UTC

Updated at

2022-04-29 04:41:28 UTC

NP-MRD ID

NP0083737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Butyl-2-octenal

Description

(E)-2-Butyl-2-octenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (E)-2-Butyl-2-octenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Butyl-2-octenal is found in Mandragora autumnalis . The E-form is a Pheromone isolated from the glands of Amblypelta nitida and Oecophylla longinoda.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.8760    1.7786    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    1.0863   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2799   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.0195   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.3879   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.1647    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -1.5419    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.2247   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -2.5874   -1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.2421    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3684   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.9655   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.7564    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.0877    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    2.2951    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    2.6040    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    0.8839   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6805   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -0.8738   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.8291   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.6186   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.4698    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.0180    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.8560   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -0.6405    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -2.4944   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.8185    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -2.2152    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.8649   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -0.1506    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.5444   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    0.8913   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.3569    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.8272    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.7313    0.9035 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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7  8  1  0
  8  9  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
  8 26  1  0
M  END

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      -3.366  -2.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.564  -1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.564  -0.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.216   0.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.019  -0.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.673   0.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.674  -0.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674  -1.945   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.021  -2.693   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.021   0.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.021   1.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.217   2.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.564   1.945   0.000  0.00  0.00           C+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   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol

Synonyms

Value	Source
2-Butyl-2-octenal	HMDB

Chemical Formula

C₁₂H₂₂O

Average Mass

182.3025 Da

Monoisotopic Mass

182.16707 Da

IUPAC Name

(2Z)-2-butyloct-2-enal

Traditional Name

(2Z)-2-butyloct-2-enal

CAS Registry Number

Not Available

SMILES

CCCCC\C=C(\CCCC)C=O

InChI Identifier

InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-

InChI Key

LYGMPIZYNJGJKP-BENRWUELSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Mandragora autumnalis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
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	4.65	ALOGPS
logP	4.27	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.6 m³·mol⁻¹	ChemAxon
Polarizability	23.65 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

HMDB0038972

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021773

KNApSAcK ID

Not Available

Chemspider ID

4515178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Butyl-2-octenal (NP0083737)

MOL for NP0083737 (2-Butyl-2-octenal)

3D MOL for NP0083737 (2-Butyl-2-octenal)

3D SDF for NP0083737 (2-Butyl-2-octenal)

3D-SDF for NP0083737 (2-Butyl-2-octenal)

PDB for NP0083737 (2-Butyl-2-octenal)

3D PDB for NP0083737 (2-Butyl-2-octenal)

SMILES for NP0083737 (2-Butyl-2-octenal)

INCHI for NP0083737 (2-Butyl-2-octenal)

Structure for NP0083737 (2-Butyl-2-octenal)

3D Structure for NP0083737 (2-Butyl-2-octenal)