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Showing metabocard for 2-Ethyl-1-hexanethiol (HMDB0041477)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:01 UTC
Update Date2023-02-21 17:28:44 UTC
HMDB IDHMDB0041477
Secondary Accession Numbers
  • HMDB41477
Metabolite Identification
Common Name2-Ethyl-1-hexanethiol
Description2-Ethyl-1-hexanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 2-Ethyl-1-hexanethiol.
Structure
Data?1677000524
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041477 (2-Ethyl-1-hexanethiol)


  Mrv0541 05061312422D          

  9  8  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041477 (2-Ethyl-1-hexanethiol)

HMDB0041477
     RDKit          3D
2-Ethyl-1-hexanethiol
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6110    0.2657   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.5940   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.2584   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.1861    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.3851   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.2642    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.7539    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -1.8678   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.7575   -1.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    0.9491   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.8035   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.4643   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.6373   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.3904    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.3231   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.1295   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.1303    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.3064   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -0.0904   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.1873    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.0848    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    2.1769    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    2.1829    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.9487   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -2.1613    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -2.2347   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -2.1362   -2.4230 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  1  0
  5  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0041477 (2-Ethyl-1-hexanethiol)


  Mrv0541 05061312422D          

  9  8  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)CS

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
UCJMHYXRQZYNNL-UHFFFAOYSA-N

> <FORMULA>
C8H18S

> <MOLECULAR_WEIGHT>
146.294

> <EXACT_MASS>
146.112921266

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.061467702468654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexane-1-thiol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
3.7553701633333327

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.172761922440907

> <JCHEM_PKA_STRONGEST_BASIC>
-9.56925790974783

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.4381

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041477 (2-Ethyl-1-hexanethiol)

HMDB0041477
     RDKit          3D
2-Ethyl-1-hexanethiol
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6110    0.2657   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.5940   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.2584   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.1861    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.3851   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.2642    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.7539    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -1.8678   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.7575   -1.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    0.9491   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.8035   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.4643   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.6373   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.3904    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.3231   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.1295   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.1303    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.3064   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -0.0904   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.1873    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.0848    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    2.1769    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    2.1829    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.9487   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -2.1613    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -2.2347   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -2.1362   -2.4230 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  1  0
  5  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0041477 (2-Ethyl-1-hexanethiol)

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      -1.540   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.390   4.001   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8    9                                                       
CONECT    8    4    6    7                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0041477 (2-Ethyl-1-hexanethiol)

COMPND    HMDB0041477
HETATM    1  C1  UNL     1       3.611   0.266  -0.793  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.326   0.594  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.163  -0.258  -0.698  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.037   0.186   0.083  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.349  -0.385  -0.248  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.370   0.264   0.718  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.346   1.754   0.497  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.450  -1.868  -0.084  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.330  -2.757  -1.153  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.763   0.949  -1.639  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.675  -0.803  -1.047  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.438   0.464  -0.070  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.036   1.637  -0.315  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.346   0.390   0.961  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.447  -1.323  -0.474  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.077  -0.129  -1.777  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.207   0.130   1.178  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.109   1.306  -0.131  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.652  -0.090  -1.286  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.363  -0.187   0.593  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.054   0.085   1.765  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.502   2.177   1.079  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.268   2.183   0.936  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.283   1.949  -0.585  1.00  0.00           H  
HETATM   25  H16 UNL     1      -1.215  -2.161   0.974  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.494  -2.235  -0.283  1.00  0.00           H  
HETATM   27  H18 UNL     1      -0.267  -2.136  -2.423  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
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SMILES for HMDB0041477 (2-Ethyl-1-hexanethiol)

CCCCC(CC)CS
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INCHI for HMDB0041477 (2-Ethyl-1-hexanethiol)

InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Mercaptomethyl)heptaneHMDB
2-Ethylhexane-1-thiolHMDB
2-EthylhexanethiolHMDB
2-EthylhexylmercaptanHMDB
FEMA 3833HMDB
Chemical FormulaC8H18S
Average Molecular Weight146.294
Monoisotopic Molecular Weight146.112921266
IUPAC Name2-ethylhexane-1-thiol
Traditional Name2-ethylhexane-1-thiol
CAS Registry Number7341-17-5
SMILES
CCCCC(CC)CS
InChI Identifier
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChI KeyUCJMHYXRQZYNNL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-40.00 to -39.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point178.00 to 182.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22.93 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.343 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP4.93ALOGPS
logP3.76ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.44 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.83631661259
DarkChem[M-H]-129.53131661259
DeepCCS[M+H]+141.23230932474
DeepCCS[M-H]-139.130932474
DeepCCS[M-2H]-174.85630932474
DeepCCS[M+Na]+149.76530932474
AllCCS[M+H]+135.932859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1-hexanethiolCCCCC(CC)CS1285.5Standard polar33892256
2-Ethyl-1-hexanethiolCCCCC(CC)CS1064.3Standard non polar33892256
2-Ethyl-1-hexanethiolCCCCC(CC)CS1091.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1-hexanethiol,1TMS,isomer #1CCCCC(CC)CS[Si](C)(C)C1295.6Semi standard non polar33892256
2-Ethyl-1-hexanethiol,1TMS,isomer #1CCCCC(CC)CS[Si](C)(C)C1287.9Standard non polar33892256
2-Ethyl-1-hexanethiol,1TBDMS,isomer #1CCCCC(CC)CS[Si](C)(C)C(C)(C)C1501.8Semi standard non polar33892256
2-Ethyl-1-hexanethiol,1TBDMS,isomer #1CCCCC(CC)CS[Si](C)(C)C(C)(C)C1481.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-1-hexanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ara-9300000000-198e0dc1cf775b5284d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-1-hexanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-1-hexanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 10V, Positive-QTOFsplash10-0002-0900000000-b6e7af9030f9d0d7ab2e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 20V, Positive-QTOFsplash10-0002-3900000000-c9e80003ef707252154b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 40V, Positive-QTOFsplash10-052f-9000000000-2eb5568683452f837e102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 10V, Negative-QTOFsplash10-0002-0900000000-84ec5de3ef04a1e1d1952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 20V, Negative-QTOFsplash10-0002-1900000000-4b2969b05369d0484c522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 40V, Negative-QTOFsplash10-001i-9200000000-20eed5a4646cccc5ecff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 10V, Negative-QTOFsplash10-0002-0900000000-b74541fda59b175a84f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 20V, Negative-QTOFsplash10-01ow-0900000000-ff876ac1cbe70244b0cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 40V, Negative-QTOFsplash10-000x-3900000000-72314be044bfc244d7a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 10V, Positive-QTOFsplash10-0a4i-9300000000-6a092103013d254719fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 20V, Positive-QTOFsplash10-0a4i-9000000000-ac8f9cfb2b273b838c7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-1-hexanethiol 40V, Positive-QTOFsplash10-0a4l-9000000000-358cbb1845be7f2fea132021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021438
KNApSAcK IDNot Available
Chemspider ID99613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1443951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .