Hmdb loader

Showing metabocard for 1-Butanethiol (HMDB0031322)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:19 UTC
Update Date2023-02-21 17:20:22 UTC
HMDB IDHMDB0031322
Secondary Accession Numbers
  • HMDB31322
Metabolite Identification
Common Name1-Butanethiol
Description1-Butanethiol, also known as 1-butyl mercaptan or 1-butylthiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Butanethiol is a coffee, egg, and garlic tasting compound. 1-Butanethiol has been detected, but not quantified, in milk and milk products and potato. Commercially, this is performed using ultraviolet light. It is sometimes placed in the "stink bombs" and "stink perfumes" for pranksters. Butanethiol is a very noxious and caustic chemical compound, and at sufficiently high concentrations, it produces serious health effects in both humans and animals, especially as a result of prolonged exposure. It may cause effects on the thyroid and the nervous system and could cause lowering of consciousness. The scent of butanethiol is so strong that the human nose can easily detect it in the air at concentrations as low as 10 parts per billion. The substance irritates the eyes, the skin, and the respiratory tract. Butanethiol is a thiol of low molecular weight, and it is highly flammable. Butanethiol is used as an industrial solvent, and as an intermediate for cotton defoliants. The threshold level for 1-butanethiol is reported as 1.4 ppb. Butanethiol is chemically classified among the thiols, which are organic compounds with molecular formulas and structural formulas similar to alcohols, except that sulfur-containing sulfhydryl group (-SH) replaces the oxygen-containing hydroxyl group (-OH) in the molecule. Butanethiol is prepared by the free radical catalyzed addition of hydrogen sulfide to 1-butene. Contact with the skin and mucous membranes causes burns, and contact with the eyes can lead to blurred vision or complete blindness. Inhalation may cause weakness, confusion, cough, dizziness, drowsiness, headache, nausea, vomiting, and shortness of breath.
Structure
Data?1677000022
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031322 (1-Butanethiol)


  Mrv1652305261923502D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    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
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031322 (1-Butanethiol)

HMDB0031322
     RDKit          3D
1-Butanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0191   -0.1889   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.2260   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.6568    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.2412   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.4429    0.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.2379   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.4484   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.0020    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.2953   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.1952   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.6806   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.7043    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.9051    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3683   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.3733   -0.2462 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
Download

3D SDF for HMDB0031322 (1-Butanethiol)


  Mrv1652305261923502D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    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
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031322

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

> <INCHI_KEY>
WQAQPCDUOCURKW-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.27334707531145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1-thiol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0566913419999997

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20091458684592

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031322 (1-Butanethiol)

HMDB0031322
     RDKit          3D
1-Butanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0191   -0.1889   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.2260   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.6568    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.2412   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.4429    0.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.2379   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.4484   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.0020    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.2953   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.1952   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.6806   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.7043    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.9051    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3683   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.3733   -0.2462 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
Download

PDB for HMDB0031322 (1-Butanethiol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0031322 (1-Butanethiol)

COMPND    HMDB0031322
HETATM    1  C1  UNL     1       2.019  -0.189  -0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.634   0.226  -0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.433  -0.657   0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.823  -0.241  -0.339  1.00  0.00           C  
HETATM    5  S1  UNL     1      -2.180   1.443   0.202  1.00  0.00           S  
HETATM    6  H1  UNL     1       2.231  -1.238  -0.308  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.738   0.448  -0.652  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.204   0.002   0.997  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.492   1.295  -0.231  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.601   0.195  -1.616  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.268  -1.681  -0.343  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.422  -0.704   1.165  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.572  -0.905   0.139  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.978  -0.368  -1.442  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.242   2.373  -0.246  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15
END
Download

SMILES for HMDB0031322 (1-Butanethiol)

CCCCS
Download

INCHI for HMDB0031322 (1-Butanethiol)

InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Butyl mercaptanHMDB
1-ButylthiolHMDB
1-MercaptobutaneHMDB
Bear skunkHMDB
Butane-1-thiolHMDB
ButanethiolHMDB, MeSH
Butyl mercaptanHMDB
Butyl thioalcoholHMDB
ButylthiolHMDB
FEMA 3478HMDB
Mercaptan C4HMDB
N-ButanethiolHMDB
N-Butyl mercaptanHMDB, MeSH
N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, 14C,1-(35)S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, ag(+1) saltHMDB, MeSH
N-Butyl mercaptan, copper (+1) saltHMDB, MeSH
N-Butyl mercaptan, geranium (+2) saltHMDB, MeSH
N-Butyl mercaptan, lead (+2) saltHMDB, MeSH
N-Butyl mercaptan, lithium saltHMDB, MeSH
N-Butyl mercaptan, molybdenum (+3) saltHMDB, MeSH
N-Butyl mercaptan, potassium saltHMDB, MeSH
N-Butyl mercaptan, silver (+2) saltHMDB, MeSH
N-Butyl mercaptan, sodium saltHMDB, MeSH
N-Butyl mercaptan, tin (+2) saltHMDB, MeSH
N-Butyl thioalcoholHMDB
N-ButylmercaptanHMDB
N-ButylthiolHMDB
N-C4H9SHHMDB
Normal butyl thioalcoholHMDB
Thiobutyl alcoholHMDB
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Namebutane-1-thiol
Traditional Namebutanethiol
CAS Registry Number109-79-5
SMILES
CCCCS
InChI Identifier
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-119 °CNot Available
Boiling Point98.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.6 mg/mL at 20 °CNot Available
LogP2.28Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.06 g/LALOGPS
logP2.51ALOGPS
logP2.06ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.16 m³·mol⁻¹ChemAxon
Polarizability11.27 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]+116.89431661259
DarkChem[M-H]-110.94231661259
DeepCCS[M+H]+126.35330932474
DeepCCS[M-H]-124.45930932474
DeepCCS[M-2H]-159.92430932474
DeepCCS[M+Na]+133.81830932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-149.632859911
AllCCS[M+HCOO]-155.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.33 minutes32390414
Predicted by Siyang on May 30, 202216.6806 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.74 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid119.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2204.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid674.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid257.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid477.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid637.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid733.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)720.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1318.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid423.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1384.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid501.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate757.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA623.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water137.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-ButanethiolCCCCS957.4Standard polar33892256
1-ButanethiolCCCCS692.1Standard non polar33892256
1-ButanethiolCCCCS708.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Butanethiol,1TMS,isomer #1CCCCS[Si](C)(C)C967.4Semi standard non polar33892256
1-Butanethiol,1TMS,isomer #1CCCCS[Si](C)(C)C964.8Standard non polar33892256
1-Butanethiol,1TBDMS,isomer #1CCCCS[Si](C)(C)C(C)(C)C1182.7Semi standard non polar33892256
1-Butanethiol,1TBDMS,isomer #1CCCCS[Si](C)(C)C(C)(C)C1170.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Butanethiol EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Butanethiol EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Butanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-38925ee4986be533057a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Butanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-82c51a7b87bcecf176952015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Positive-QTOFsplash10-0006-9000000000-2c8931195c68fecc81112016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Positive-QTOFsplash10-052f-9000000000-8dd6c489c186d59338222016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Positive-QTOFsplash10-0a4l-9000000000-80366c7db7d0b5b47c952016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Negative-QTOFsplash10-000i-9000000000-d17a59485a19101bb39a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Negative-QTOFsplash10-000i-9000000000-74dda8912841aec47b872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Negative-QTOFsplash10-001i-9000000000-531ef776f2658efbb5952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Negative-QTOFsplash10-000i-9000000000-c15245c3ae5818f2f7132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Negative-QTOFsplash10-000i-9000000000-b0336cfaef3fe02ff5772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Positive-QTOFsplash10-052f-9000000000-5674c9f66c1431240aae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Positive-QTOFsplash10-0a4i-9000000000-9dad4faebaa201504e702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Positive-QTOFsplash10-0005-9000000000-a78a12fe80d1c82aa4d42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003381
KNApSAcK IDC00050484
Chemspider ID7721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButanethiol
METLIN IDNot Available
PubChem Compound8012
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .