Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2015-07-20 21:52:57 UTC
Primary IDFDB003273
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1-propanethiol
DescriptionFood additive listed in the EAFUS Food Additive Database (Jan. 2001). Found in guava, milk, cooked beef, cooked pork and beer. Flavouring ingredient
CAS Number513-44-0
Structure
Thumb
Synonyms
SynonymSource
1-IsobutanethiolHMDB
1-Mercapto-2-methylpropaneHMDB
1-MercaptoisobutaneHMDB
2-Methyl propanethiolHMDB
2-Methyl-1-propylthiolHMDB
FEMA 3874HMDB
Iso-C4H9SHHMDB
IsobutanethiolHMDB
Isobutyl mercaptanHMDB
Isobutyl thiolHMDB
Thioisobutyl alcoholHMDB
2-Methylpropane-1-thiolHMDB
1-Propanethiol, 2-methyl-biospider
2-Methyl-1-Propylthiolbiospider
iso-C4H9SHbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP2.27ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.03 m³·mol⁻¹ChemAxon
Polarizability11.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10S
IUPAC name2-methylpropane-1-thiol
InChI IdentifierInChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI KeyBDFAOUQQXJIZDG-UHFFFAOYSA-N
Isomeric SMILESCC(C)CS
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 53.27%; H 11.18%; S 35.55%DFC
Melting PointFp -79°DFC
Boiling PointBp 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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-8fab9bff8b91c46b3a4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-eba98e9ae3e60e219a67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-0e1efc2608745bb9a14cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f61a7418d60c20e33cf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-abe320abcfdbb6f2fc86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-09e6a11f85d0c6e588b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c59463f0b57009b8859fView in MoNA
ChemSpider ID10118
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10558
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31245
CRC / DFC (Dictionary of Food Compounds) IDCVJ85-G:CVJ85-G
EAFUS ID2478
Dr. Duke ID2-METHYL-PROPANE-1-THIOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1056601
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
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mustard
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).