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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-05-18 15:59:05 UTC

Update Date

2023-02-21 17:18:04 UTC

HMDB ID

HMDB0013818

Secondary Accession Numbers

HMDB13818

Metabolite Identification

Common Name

2-Ethyl-4-methyl-1-pentanol

Description

2-Ethyl-4-methyl-1-pentanol, also known as 2-ethylisohexanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-Ethyl-4-methyl-1-pentanol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-ethyl-4-methyl-1-pentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4-methyl-1-pentanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

7821
  Mrv1652304062013022D          

 27 26  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

7821
  Mrv1652304062013022D          

 27 26  0  0  1  0            999 V2000
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013818

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
QCHSJPKDWOFACC-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.771082495463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4-methylpentan-1-ol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.346451198666667

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68156860288402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625881893098529

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.357099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylisopentylcarbinol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7821                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       3.907   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.574   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.908   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.242   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.241   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.576   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.242  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.241  -1.540   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       6.574   2.079   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       8.522   2.272   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       7.294   2.272   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      10.069   0.293   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       6.901  -1.667   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.515  -0.604   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       5.854   2.272   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.627   2.272   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      11.053   0.713   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      11.402   2.017   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.098   2.367   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       8.287  -0.770   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       9.242  -1.725   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      10.196  -0.770   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.763  -0.713   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.414  -2.017   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.718  -2.367   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.080   1.247   0.000  0.00  0.00           H+0
CONECT    1    6   27                                                       
CONECT    2    3    5    6   10                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    7    8   13                                             
CONECT    5    2    9   14   15                                             
CONECT    6    1    2   16   17                                             
CONECT    7    4   18   19   20                                             
CONECT    8    4   21   22   23                                             
CONECT    9    5   24   25   26                                             
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0013818
HETATM    1  C1  UNL     1      -2.812   1.616   0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.563   1.326  -0.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.641   0.363   0.177  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.376  -0.935   0.409  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.795  -1.544  -0.744  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.596   0.207  -0.634  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.608  -0.728  -0.035  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.793  -0.765  -0.987  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.125  -0.250   1.295  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.565   2.075   1.237  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.391   2.366  -0.313  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.445   0.740   0.422  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.089   2.280  -0.774  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.913   0.897  -1.518  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.405   0.811   1.158  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.694  -1.637   0.938  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.241  -0.773   1.078  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.919  -2.514  -0.553  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.052   1.189  -0.785  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.307  -0.220  -1.623  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.173  -1.735   0.121  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.150   0.295  -1.058  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.513  -1.177  -1.961  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.601  -1.341  -0.482  1.00  0.00           H  
HETATM   25  H16 UNL     1       3.086  -0.810   1.489  1.00  0.00           H  
HETATM   26  H17 UNL     1       1.453  -0.546   2.129  1.00  0.00           H  
HETATM   27  H18 UNL     1       2.391   0.810   1.297  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    6   15
CONECT    4    5   16   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Ethyl-4-methylpentan-1-ol	HMDB
2-Ethyl-4-methylpentanol	HMDB
2-Ethylisohexanol	HMDB

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.2279

Monoisotopic Molecular Weight

130.135765198

IUPAC Name

2-ethyl-4-methylpentan-1-ol

Traditional Name

ethylisopentylcarbinol

CAS Registry Number

106-67-2

SMILES

[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3

InChI Key

QCHSJPKDWOFACC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0013818)

Cellular substructure

Membrane (HMDB: HMDB0013818)

Source

Endogenous

Endogenous (HMDB: HMDB0013818)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	171.00 to 172.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1594 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.812 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.35	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.36 m³·mol⁻¹	ChemAxon
Polarizability	16.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.585	31661259
DarkChem	[M-H]-	127.287	31661259
DeepCCS	[M+H]+	135.045	30932474
DeepCCS	[M-H]-	133.22	30932474
DeepCCS	[M-2H]-	166.776	30932474
DeepCCS	[M+Na]+	140.651	30932474
AllCCS	[M+H]+	131.9	32859911
AllCCS	[M+H-H2O]+	127.7	32859911
AllCCS	[M+NH4]+	135.7	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	135.4	32859911
AllCCS	[M+Na-2H]-	138.3	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.69 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1718 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1914.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	465.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	266.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	609.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	593.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1105.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1349.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	404.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-4-methyl-1-pentanol	[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1321.9	Standard polar	33892256
2-Ethyl-4-methyl-1-pentanol	[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	930.6	Standard non polar	33892256
2-Ethyl-4-methyl-1-pentanol	[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	781.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-4-methyl-1-pentanol,1TMS,isomer #1	CCC(CO[Si](C)(C)C)CC(C)C	1062.4	Semi standard non polar	33892256
2-Ethyl-4-methyl-1-pentanol,1TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)CC(C)C	1267.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-4-methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-9100000000-9478b4d4fafdf13f3325	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-4-methyl-1-pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fgc-9500000000-27646366d700359e4e7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-4-methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-4-methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 10V, Positive-QTOF	splash10-01q9-2900000000-e59fcf7f6706d2bc5978	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 20V, Positive-QTOF	splash10-08fr-7900000000-713e9957756d4b8a0f37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 40V, Positive-QTOF	splash10-0a4i-9000000000-29ddfcc1ad3e2520c970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 10V, Negative-QTOF	splash10-004i-1900000000-59b6631150ff978a38fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 20V, Negative-QTOF	splash10-004j-7900000000-83b6bee4ecb39262930b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 40V, Negative-QTOF	splash10-0532-9000000000-d549e015f483e98ecd58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 10V, Positive-QTOF	splash10-0bt9-9200000000-1147a714daff02b6bcd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 20V, Positive-QTOF	splash10-0a4i-9000000000-5d5032dbd80ea96b4e0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 40V, Positive-QTOF	splash10-052f-9000000000-340b777ab39d320d9ef5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 10V, Negative-QTOF	splash10-004i-0900000000-2efaca2029b849b7c193	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 20V, Negative-QTOF	splash10-03fr-0900000000-b7f344a315aa84dc6e6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyl-4-methyl-1-pentanol 40V, Negative-QTOF	splash10-0002-9300000000-471975918ad1129b3407	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zhang, S., Liu, L...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111653

KNApSAcK ID

Not Available

Chemspider ID

7533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7821

PDB ID

Not Available

ChEBI ID

89186

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1377761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Ethyl-4-methyl-1-pentanol (HMDB0013818)

MOL for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

3D MOL for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

3D SDF for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

3D-SDF for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

PDB for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

3D PDB for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

SMILES for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

INCHI for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

Structure for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

3D Structure for HMDB0013818 (2-Ethyl-4-methyl-1-pentanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra