Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2018-01-23 19:38:47 UTC
Primary IDFDB015049
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxy-2-methyl-2-butanethiol
DescriptionPresent in blackcurrant buds/berries, virgin olive oil and Japanese green tea (Sen-cha). 4-Methoxy-2-methyl-2-butanethiol is found in tea, fats and oils, and fruits.
CAS Number94087-83-9
Structure
Thumb
Synonyms
SynonymSource
4-Methoxy-2-methyl-2-butanethiol, 9ciHMDB
4-Methoxy-2-methyl-2-mercaptobutaneHMDB
4-Methoxy-2-methylbutanethiol-2HMDB
2-Butanethiol, 4-methoxy-2-methyl-biospider
4-Methoxy-2-methyl-2-butanethiol, 9CIdb_source
4-Methoxy-2-methylbutane-2-thiolbiospider
4-methoxy-2-methylbutanethiol-2biospider
Predicted Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP2.15ALOGPS
logP1.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14OS
IUPAC name4-methoxy-2-methylbutane-2-thiol
InChI IdentifierInChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
InChI KeyXVHGKKGBUDMTIQ-UHFFFAOYSA-N
Isomeric SMILESCOCCC(C)(C)S
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
Classification
Description belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.68%; H 10.51%; O 11.92%; S 23.89%DFC
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-004j-9200000000-eb06bf94941d1eab2d4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-1900000000-c1138931f14d4b7b40eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-9400000000-6a9d46cccd9cb867fe07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-f870221aa77b8caf26d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-6900000000-b7ddf5e7409af80db4f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-8900000000-d9643b4e6ffd202cd56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-c7c0b8a099d919add524View in MoNA
ChemSpider ID458729
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID526195
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36194
CRC / DFC (Dictionary of Food Compounds) IDJXV14-F:JXY75-N
EAFUS ID2214
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID94087-83-9
GoodScent IDrw1038351
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
cat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
black currant
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
catty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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