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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:35:30 UTC

Update Date

2023-02-21 17:29:35 UTC

HMDB ID

HMDB0059896

Secondary Accession Numbers

HMDB59896

Metabolite Identification

Common Name

6-Ethyl-o-cresol

Description

6-Ethyl-o-cresol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 6-Ethyl-o-cresol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059896

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

> <INCHI_KEY>
CIRRFAQIWQFQSS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.771405114759773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-6-methylphenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1410919379999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.669783104325719

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456700831940823

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 519333                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.081   2.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747  -0.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.749   0.531   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.028   1.263   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.800   1.263   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.921  -2.256   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.242  -2.256   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.603   0.588   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.253  -0.716   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.557  -1.066   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081  -3.504   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.226  -0.296   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.576   1.009   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.271   1.358   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   2.549   0.000  0.00  0.00           H+0
CONECT    1    4   22                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    8   11   12                                             
CONECT    4    1    2    5                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    9   13                                                  
CONECT    7    5    9   14                                                  
CONECT    8    3   15   16   17                                             
CONECT    9    6    7   18                                                  
CONECT   10    5   19   20   21                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

2-ethyl-6-methylphenol

Traditional Name

2-ethyl-6-methylphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

InChI Key

CIRRFAQIWQFQSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059896)

Source

Exogenous

Exogenous (HMDB: HMDB0059896)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.14	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	-5.5	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	1	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.77 Å³	ChemAxon
Number of Rings	1	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]+	128.824	31661259
DarkChem	[M-H]-	127.387	31661259
DeepCCS	[M+H]+	141.955	30932474
DeepCCS	[M-H]-	139.611	30932474
DeepCCS	[M-2H]-	173.409	30932474
DeepCCS	[M+Na]+	148.609	30932474
AllCCS	[M+H]+	128.5	32859911
AllCCS	[M+H-H2O]+	124.1	32859911
AllCCS	[M+NH4]+	132.7	32859911
AllCCS	[M+Na]+	133.9	32859911
AllCCS	[M-H]-	127.2	32859911
AllCCS	[M+Na-2H]-	128.9	32859911
AllCCS	[M+HCOO]-	130.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Ethyl-o-cresol	[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]	1745.0	Standard polar	33892256
6-Ethyl-o-cresol	[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]	1169.8	Standard non polar	33892256
6-Ethyl-o-cresol	[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]	1178.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Ethyl-o-cresol,1TMS,isomer #1	CCC1=CC=CC(C)=C1O[Si](C)(C)C	1298.4	Semi standard non polar	33892256
6-Ethyl-o-cresol,1TBDMS,isomer #1	CCC1=CC=CC(C)=C1O[Si](C)(C)C(C)(C)C	1548.9	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 - 6-Ethyl-o-cresol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-2900000000-3287d98e539a86d6ec7e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ethyl-o-cresol GC-MS (1 TMS) - 70eV, Positive	splash10-006x-5900000000-5d7c736a216168e222dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ethyl-o-cresol 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 - 6-Ethyl-o-cresol 10V, Positive-QTOF	splash10-000i-0900000000-fb3ed897e7e9532ffdfb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Positive-QTOF	splash10-000i-3900000000-3d3d21a163e28de9c9c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Positive-QTOF	splash10-0v00-9300000000-801c94d584ca2b8e1b7f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Negative-QTOF	splash10-000i-0900000000-9df30ee2ed486bfd43c4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Negative-QTOF	splash10-000i-0900000000-fcf97479c93ba22e89b6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Negative-QTOF	splash10-0ap0-4900000000-aab74c33012593157bb0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Positive-QTOF	splash10-08g0-1900000000-612e5f202ff761214e4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Positive-QTOF	splash10-0a4r-7900000000-c4dd27fa57e2f59595e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Positive-QTOF	splash10-0fvl-9100000000-688421076224619a033a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Negative-QTOF	splash10-000i-0900000000-3d153ee27562ca42735c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Negative-QTOF	splash10-0019-0900000000-1ad8273d4db3eb57a7ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Negative-QTOF	splash10-001i-0900000000-09c955f60aa7ee361d53	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519333

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Ethyl-o-cresol (HMDB0059896)

MOL for HMDB0059896 (6-Ethyl-o-cresol)

3D MOL for HMDB0059896 (6-Ethyl-o-cresol)

3D SDF for HMDB0059896 (6-Ethyl-o-cresol)

3D-SDF for HMDB0059896 (6-Ethyl-o-cresol)

PDB for HMDB0059896 (6-Ethyl-o-cresol)

3D PDB for HMDB0059896 (6-Ethyl-o-cresol)

SMILES for HMDB0059896 (6-Ethyl-o-cresol)

INCHI for HMDB0059896 (6-Ethyl-o-cresol)

Structure for HMDB0059896 (6-Ethyl-o-cresol)

3D Structure for HMDB0059896 (6-Ethyl-o-cresol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra