NP-MRD: Showing NP-Card for Cyclohexylethyl acetate (NP0084935)

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Record Information

Version

2.0

Created at

2022-04-29 05:32:56 UTC

Updated at

2022-04-29 05:32:56 UTC

NP-MRD ID

NP0084935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclohexylethyl acetate

Description

Cyclohexylethyl acetate, also known as ethylcyclohexyl acetate or fema 2348, 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). Cyclohexylethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cyclohexylethyl acetate is a green, mint, and plant tasting compound. Cyclohexylethyl acetate is found in Aegle marmelos . Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0839    0.6580   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    0.4354    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.6237    1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.0205   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.1813    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.6282   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.8637    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.3045    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3036    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.5767   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.4417   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -1.4540   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    1.7428   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.1463   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    0.2426   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.7909    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.9729    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.5771   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.0981   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.6605    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -0.0722    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.8629    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.7286   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    2.0681    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.2281   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.0015    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.1281   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.9643   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.8824    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.2590   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 11 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1   11   12                                                  
CONECT   10    5    6    7                                                  
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol

Synonyms

Value	Source
Cyclohexylethyl acetic acid	Generator
2-Cyclohexylethyl acetate	HMDB
Acetic acid, cyclohexylethyl ester	HMDB
Cyclohexane ethyl acetate	HMDB
Cyclohexaneethanol acetate	HMDB
Cyclohexaneethanol, 1-acetate	HMDB
Cyclohexaneethanol, acetate	HMDB
Cyclohexaneethyl acetate	HMDB
Ethylcyclohexyl acetate	HMDB
FEMA 2348	HMDB
Hexahydrophenethyl acetate	HMDB
Hexahydrophenyl ethyl acetate	HMDB
2-Cyclohexylethyl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Mass

170.2487 Da

Monoisotopic Mass

170.13068 Da

IUPAC Name

2-cyclohexylethyl acetate

Traditional Name

cyclohexaneethanol, acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCCC1CCCCC1

InChI Identifier

InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3

InChI Key

NOTFZGFABLVTIG-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, 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
Aegle marmelos	Plant	KNApSAcK

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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.34	ALOGPS
logP	2.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	47.84 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	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

HMDB0031362

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003429

KNApSAcK ID

Not Available

Chemspider ID

28550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclohexylethyl acetate (NP0084935)

MOL for NP0084935 (Cyclohexylethyl acetate)

3D MOL for NP0084935 (Cyclohexylethyl acetate)

3D SDF for NP0084935 (Cyclohexylethyl acetate)

3D-SDF for NP0084935 (Cyclohexylethyl acetate)

PDB for NP0084935 (Cyclohexylethyl acetate)

3D PDB for NP0084935 (Cyclohexylethyl acetate)

SMILES for NP0084935 (Cyclohexylethyl acetate)

INCHI for NP0084935 (Cyclohexylethyl acetate)

Structure for NP0084935 (Cyclohexylethyl acetate)

3D Structure for NP0084935 (Cyclohexylethyl acetate)