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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:41:45 UTC

Update Date

2023-02-21 17:20:08 UTC

HMDB ID

HMDB0031231

Secondary Accession Numbers

HMDB31231

Metabolite Identification

Common Name

xi-2-Ethyl-1-hexanol

Description

2-Ethyl-1-hexanol, also known as 2-ethylhexyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. 2-ethyl-1-hexanol is practically insoluble in water. 2-Ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages. 2-Ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans and in mammals it can be found primarily in feces and saliva.

Structure

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

COMPND    HMDB0031231
HETATM    1  C1  UNL     1       3.010   0.832  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.641  -0.408  -0.903  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.145  -0.413  -1.106  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.492  -0.424   0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.998  -0.430   0.191  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.553   0.790  -0.530  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.056   0.750  -0.576  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.512  -0.498   1.614  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.017   0.646   2.264  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.884   1.332  -0.607  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.195   1.587  -0.125  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.301   0.609   0.924  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.948  -1.284  -0.283  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.189  -0.447  -1.877  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.780  -1.192  -1.768  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.891   0.589  -1.559  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.819   0.445   0.862  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.808  -1.326   0.817  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.336  -1.334  -0.328  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.208   1.728  -0.074  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.196   0.791  -1.580  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.527   1.043   0.388  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.405  -0.246  -0.926  1.00  0.00           H  
HETATM   24  H15 UNL     1      -3.393   1.474  -1.358  1.00  0.00           H  
HETATM   25  H16 UNL     1      -1.115  -1.430   2.062  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.617  -0.446   1.636  1.00  0.00           H  
HETATM   27  H18 UNL     1      -0.170   0.364   2.708  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethyl-1-hexanol	ChEBI
FEMA 3151	HMDB
2-Ethylhexanol	HMDB
2-Ethylhexanol, titanium (4+) salt	HMDB

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.2279

Monoisotopic Molecular Weight

130.135765198

IUPAC Name

2-ethylhexan-1-ol

Traditional Name

2-ethylhexanol

CAS Registry Number

Not Available

SMILES

CCCCC(CC)CO

InChI Identifier

InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChI Key

YIWUKEYIRIRTPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:16011 )
a primary alcohol (2-ETHYLHEXAN-1-OL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Breath (PMID: 24086492)

Cellular substructure

Extracellular (HMDB: HMDB0031231)
Membrane (HMDB: HMDB0031231)

Source

Exogenous

Exogenous (HMDB: HMDB0031231)

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0031231)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-76.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	184.00 to 186.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1379 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.820 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.7	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	5	ChemAxon
Refractivity	40.41 m³·mol⁻¹	ChemAxon
Polarizability	17.02 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]+	128.779	31661259
DarkChem	[M-H]-	126.74	31661259
DeepCCS	[M+H]+	136.513	30932474
DeepCCS	[M-H]-	134.475	30932474
DeepCCS	[M-2H]-	170.188	30932474
DeepCCS	[M+Na]+	144.927	30932474
AllCCS	[M+H]+	133.3	32859911
AllCCS	[M+H-H2O]+	129.2	32859911
AllCCS	[M+NH4]+	137.2	32859911
AllCCS	[M+Na]+	138.3	32859911
AllCCS	[M-H]-	135.7	32859911
AllCCS	[M+Na-2H]-	138.5	32859911
AllCCS	[M+HCOO]-	141.7	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.	4.59 minutes	32390414
Predicted by Siyang on May 30, 2022	14.116 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1964.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	456.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	274.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	617.5 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	583.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1189.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	408.6 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	1347.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	404.5 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	15.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-2-Ethyl-1-hexanol	CCCCC(CC)CO	1464.1	Standard polar	33892256
xi-2-Ethyl-1-hexanol	CCCCC(CC)CO	1025.3	Standard non polar	33892256
xi-2-Ethyl-1-hexanol	CCCCC(CC)CO	1025.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-2-Ethyl-1-hexanol,1TMS,isomer #1	CCCCC(CC)CO[Si](C)(C)C	1112.2	Semi standard non polar	33892256
xi-2-Ethyl-1-hexanol,1TBDMS,isomer #1	CCCCC(CC)CO[Si](C)(C)C(C)(C)C	1308.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-51481f3434a1c33554d1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-95177f2f4a0e7724cc32	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-4e3f8e8046c7b7f5b3c7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-51481f3434a1c33554d1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-95177f2f4a0e7724cc32	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Ethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-4e3f8e8046c7b7f5b3c7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2-Ethyl-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-9300000000-d11bf4a3d5099d688e59	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2-Ethyl-1-hexanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fki-9600000000-cdc2bab14be7890de564	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2-Ethyl-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-123187d57878f5d5685c	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 10V, Positive-QTOF	splash10-01q9-1900000000-413f50ae945f92e8e7ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 20V, Positive-QTOF	splash10-03di-7900000000-5ad439d4cfe105fdcc34	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 40V, Positive-QTOF	splash10-052f-9000000000-14f105d41164651aafa1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 10V, Negative-QTOF	splash10-004i-1900000000-cc95d3a1f162ab01a561	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 20V, Negative-QTOF	splash10-004j-6900000000-50ed5309a17a142d20a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 40V, Negative-QTOF	splash10-0002-9100000000-aff37524b5920128cd95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 10V, Positive-QTOF	splash10-0a4i-9000000000-edd190d70e0f296c1465	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 20V, Positive-QTOF	splash10-0a4i-9000000000-9f823afed791fcff6200	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 40V, Positive-QTOF	splash10-052f-9000000000-a85aa032524bf5562e96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 10V, Negative-QTOF	splash10-004i-0900000000-aaa4ad827ef171a5b04a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 20V, Negative-QTOF	splash10-08i0-3900000000-b1b7216997d8960928c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Ethyl-1-hexanol 40V, Negative-QTOF	splash10-0a4i-9300000000-96a0eb864d9930c4a8fd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

Extracellular
Membrane

Biospecimen Locations

Breath
Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19167006	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21386183	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24811995	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohn's disease	24811995	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ] De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Celiac disease
Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]

Associated OMIM IDs

266600 (Crohn's disease)
212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Ethylhexanol

METLIN ID

Not Available

PubChem Compound

7720

PDB ID

Not Available

ChEBI ID

16011

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for xi-2-Ethyl-1-hexanol (HMDB0031231)

MOL for HMDB0031231 (xi-2-Ethyl-1-hexanol)

3D MOL for HMDB0031231 (xi-2-Ethyl-1-hexanol)

3D SDF for HMDB0031231 (xi-2-Ethyl-1-hexanol)

3D-SDF for HMDB0031231 (xi-2-Ethyl-1-hexanol)

PDB for HMDB0031231 (xi-2-Ethyl-1-hexanol)

3D PDB for HMDB0031231 (xi-2-Ethyl-1-hexanol)

SMILES for HMDB0031231 (xi-2-Ethyl-1-hexanol)

INCHI for HMDB0031231 (xi-2-Ethyl-1-hexanol)

Structure for HMDB0031231 (xi-2-Ethyl-1-hexanol)

3D Structure for HMDB0031231 (xi-2-Ethyl-1-hexanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra