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Showing metabocard for 3-Mercapto-3-methyl-1-butanol (HMDB0036149)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:47 UTC
Update Date2023-02-21 17:25:07 UTC
HMDB IDHMDB0036149
Secondary Accession Numbers
  • HMDB36149
Metabolite Identification
Common Name3-Mercapto-3-methyl-1-butanol
Description3-Mercapto-3-methyl-1-butanol, also known as 3-methyl-3-sulfanyl-1-butanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-3-methyl-1-butanol is a sweet, meat broth, and roasted tasting compound. 3-Mercapto-3-methyl-1-butanol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, fruits, and robusta coffees (Coffea canephora). This could make 3-mercapto-3-methyl-1-butanol a potential biomarker for the consumption of these foods. 3-Mercapto-3-methyl-1-butanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Mercapto-3-methyl-1-butanol.
Structure
Data?1677000307
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)


  Mrv0541 05061308542D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

HMDB0036149
     RDKit          3D
3-Mercapto-3-methyl-1-butanol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.6039    1.4768   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -0.0220    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.6696   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.3448    0.8622 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.5610    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -0.3149    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.0169    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.7389   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.8389    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.9599   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -1.3379   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.1442   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -1.2910   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.3940    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.1536    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -1.6702    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.8490   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.7664    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.1985   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)


  Mrv0541 05061308542D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036149

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3

> <INCHI_KEY>
GBCGIJAYTBMFHI-UHFFFAOYSA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.213

> <EXACT_MASS>
120.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.662776814127591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3-sulfanylbutan-1-ol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.5922458186666669

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.994626613279713

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96984343241697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3918350372336867

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.603

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mercapto-3-methylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

HMDB0036149
     RDKit          3D
3-Mercapto-3-methyl-1-butanol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.6039    1.4768   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -0.0220    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.6696   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.3448    0.8622 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.5610    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -0.3149    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.0169    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.7389   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.8389    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.9599   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -1.3379   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.1442   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -1.2910   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.3940    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.1536    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -1.6702    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.8490   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.7664    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.1985   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

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  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    2    3    7                                             
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

COMPND    HMDB0036149
HETATM    1  C1  UNL     1      -0.604   1.477  -0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.776  -0.022   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.850  -0.670  -1.350  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.366  -0.345   0.862  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.308  -0.561   0.871  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.690  -0.315   0.361  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.991   1.017   0.219  1.00  0.00           O  
HETATM    8  H1  UNL     1       0.091   1.739  -0.941  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.207   1.839   0.872  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.605   1.960  -0.294  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.008  -1.338  -1.556  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.927   0.144  -2.128  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.767  -1.291  -1.460  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.230  -1.394   1.791  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.177  -0.154   1.891  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.171  -1.670   0.943  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.786  -0.849  -0.624  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.402  -0.766   1.087  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.706   1.199  -0.432  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    5
CONECT    3   11   12   13
CONECT    4   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

CC(C)(S)CCO
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INCHI for HMDB0036149 (3-Mercapto-3-methyl-1-butanol)

InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Mercapto-3-methyl-butan-1-olChEBI
3-Mercapto-3-methylbutanolChEBI
3-Methyl-3-sulfanyl-1-butanolChEBI
3-Methyl-3-sulphanyl-1-butanolGenerator
3-mercapto-3-Methylbutan-1-olHMDB
3-Methyl-3-sulfanylbutan-1-olHMDB
3-Methyl-3-sulfanylbutanol-1-olHMDB
FEMA 3854HMDB
3-Methyl-3-sulphanylbutan-1-olGenerator
Chemical FormulaC5H12OS
Average Molecular Weight120.213
Monoisotopic Molecular Weight120.060885696
IUPAC Name3-methyl-3-sulfanylbutan-1-ol
Traditional Name3-mercapto-3-methylbutan-1-ol
CAS Registry Number34300-94-2
SMILES
CC(C)(S)CCO
InChI Identifier
InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChI KeyGBCGIJAYTBMFHI-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point186.00 °C. @ 730.00 mm HgThe Good Scents Company Information System
Water Solubility10140 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.16 g/LALOGPS
logP1.36ALOGPS
logP0.59ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.66 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]+123.49531661259
DarkChem[M-H]-118.48331661259
DeepCCS[M+H]+126.39430932474
DeepCCS[M-H]-123.64630932474
DeepCCS[M-2H]-160.03830932474
DeepCCS[M+Na]+134.91730932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercapto-3-methyl-1-butanolCC(C)(S)CCO1712.7Standard polar33892256
3-Mercapto-3-methyl-1-butanolCC(C)(S)CCO932.7Standard non polar33892256
3-Mercapto-3-methyl-1-butanolCC(C)(S)CCO972.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercapto-3-methyl-1-butanol,1TMS,isomer #1CC(C)(S)CCO[Si](C)(C)C1104.4Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,1TMS,isomer #2CC(C)(CCO)S[Si](C)(C)C1185.0Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,2TMS,isomer #1CC(C)(CCO[Si](C)(C)C)S[Si](C)(C)C1296.9Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,2TMS,isomer #1CC(C)(CCO[Si](C)(C)C)S[Si](C)(C)C1348.6Standard non polar33892256
3-Mercapto-3-methyl-1-butanol,1TBDMS,isomer #1CC(C)(S)CCO[Si](C)(C)C(C)(C)C1313.3Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,1TBDMS,isomer #2CC(C)(CCO)S[Si](C)(C)C(C)(C)C1426.3Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,2TBDMS,isomer #1CC(C)(CCO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1772.8Semi standard non polar33892256
3-Mercapto-3-methyl-1-butanol,2TBDMS,isomer #1CC(C)(CCO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1778.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-3-methyl-1-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9100000000-35f9851813bd5b6c0cf32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-3-methyl-1-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9500000000-9ac3a5e01203ee5300f82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-3-methyl-1-butanol 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 - 3-Mercapto-3-methyl-1-butanol 10V, Positive-QTOFsplash10-0fk9-5900000000-795258b8b5f88bb273292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 20V, Positive-QTOFsplash10-0fr2-9400000000-1719898115ac1f9fce4f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 40V, Positive-QTOFsplash10-014i-9000000000-62dba77a6827af86e3042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 10V, Negative-QTOFsplash10-014r-9700000000-32b08ee8f2ed460302e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 20V, Negative-QTOFsplash10-00kr-9400000000-622c93cc077f20c598072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 40V, Negative-QTOFsplash10-001i-9000000000-00ab08b1fb1f4aa5498c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 10V, Positive-QTOFsplash10-014u-9100000000-e3b38c56277fcf4e1cc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 20V, Positive-QTOFsplash10-00kg-9000000000-d9960401ad646de380582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 40V, Positive-QTOFsplash10-004l-9000000000-d88f32c398047bfe73de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 10V, Negative-QTOFsplash10-014i-2900000000-ea21a94c5c98220828ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 20V, Negative-QTOFsplash10-014i-2900000000-8dd34d57286e657ca0642021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-3-methyl-1-butanol 40V, Negative-QTOFsplash10-0006-9000000000-1569edf230d07c2be28f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB015000
KNApSAcK IDNot Available
Chemspider ID454169
KEGG Compound IDNot Available
BioCyc IDCPD-21114
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520682
PDB IDNot Available
ChEBI ID156142
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1545891
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.. .