Record Information
Version1.0
Creation date2010-04-08 22:12:22 UTC
Update date2015-07-20 23:28:39 UTC
Primary IDFDB016314
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
Description3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a burnt, fatty, and meaty tasting compound. Based on a literature review very few articles have been published on 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol.
CAS Number54957-02-7
Structure
Thumb
Synonyms
SynonymSource
3-((2-mercapto-1-Methylpropyl)thio)-2-butanolHMDB
a-Methyl-b-mercaptopropyl-a'-methyl-b'-hydroxypropyl sulfideHMDB
FEMA 3509HMDB
3-[(3-Sulphanylbutan-2-yl)sulphanyl]butan-2-olGenerator
2-Butanol, 3-((2-mercapto-1-methylpropyl)thio)-biospider
3-((2-Mercapto-1-methylpropyl)thio)-2-butanolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.35ALOGPS
logP2.01ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.66 m³·mol⁻¹ChemAxon
Polarizability22.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18OS2
IUPAC name3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol
InChI IdentifierInChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
InChI KeyPHLKBLKTWMSFGF-UHFFFAOYSA-N
Isomeric SMILESCC(O)C(C)SC(C)C(C)S
Average Molecular Weight194.358
Monoisotopic Molecular Weight194.079906578
Classification
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.4 85-88°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007a-9500000000-d98ee8776d1b993babcbSpectrum
Predicted GC-MS3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9410000000-bc54580dfb02723138f8Spectrum
Predicted GC-MS3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00bj-4900000000-58c65fa6aca468adbb632016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-3900000000-06e1b7f5986a46217a3f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-f51a49455fb1622049ac2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-2900000000-ed5664f0b8ebcc0c19c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9600000000-17095c978f0c673290ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9100000000-8b00859a11e162c61deb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abj-4900000000-9741f6555ea53cac59232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9200000000-baa141511b2f3e8a2cc92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-9000000000-813e3d9be361cb5bf1df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-059i-5900000000-509fdd6154a708817fe32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9800000000-b90112c74b26fc7375bd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-8900000000-def5285f88ff201885912021-09-23View Spectrum
NMRNot Available
ChemSpider ID55927
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62090
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37295
CRC / DFC (Dictionary of Food Compounds) IDKQM08-B:KQM08-B
EAFUS ID2372
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036581
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference