Showing Compound 4-Methoxy-2-methyl-2-butanethiol (FDB015049)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2019-11-26 03:11:08 UTC

Primary ID

FDB015049

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxy-2-methyl-2-butanethiol

Description

4-Methoxy-2-methyl-2-butanethiol 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. 4-Methoxy-2-methyl-2-butanethiol is a black currant, cat, and catty tasting compound. 4-Methoxy-2-methyl-2-butanethiol has been detected, but not quantified in, several different foods, such as fats and oils, fruits, herbal tea, red tea, and black tea. This could make 4-methoxy-2-methyl-2-butanethiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Methoxy-2-methyl-2-butanethiol.

CAS Number

94087-83-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Butanethiol, 4-methoxy-2-methyl-	biospider
4-Methoxy-2-methyl-2-butanethiol, 9ci	HMDB
4-Methoxy-2-methyl-2-butanethiol, 9CI	db_source
4-Methoxy-2-methyl-2-mercaptobutane	HMDB
4-Methoxy-2-methylbutane-2-thiol	biospider
4-Methoxy-2-methylbutanethiol-2	HMDB
4-methoxy-2-methylbutanethiol-2	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	39.35 m³·mol⁻¹	ChemAxon
Polarizability	15.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14OS

IUPAC name

4-methoxy-2-methylbutane-2-thiol

InChI Identifier

InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

InChI Key

XVHGKKGBUDMTIQ-UHFFFAOYSA-N

Isomeric SMILES

COCCC(C)(C)S

Average Molecular Weight

134.24

Monoisotopic Molecular Weight

134.07653576

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 53.68%; H 10.51%; O 11.92%; S 23.89%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methoxy-2-methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9200000000-eb06bf94941d1eab2d4d	Spectrum
Predicted GC-MS	4-Methoxy-2-methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1900000000-c1138931f14d4b7b40ee	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0iki-9400000000-6a9d46cccd9cb867fe07	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-f870221aa77b8caf26d0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-6900000000-b7ddf5e7409af80db4f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-8900000000-d9643b4e6ffd202cd56b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-c7c0b8a099d919add524	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-9700000000-3136cae8f8baf254ffa1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-999eded3f3fbbb791b8c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9000000000-7ea81fca466e116b1ffc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-5900000000-2e69549f788c3fa45777	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9800000000-17004514dd0c984d5645	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-9500000000-ed19dc2d54d2074a63b5	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

458729

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

526195

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36194

CRC / DFC (Dictionary of Food Compounds) ID

JXV14-F:JXY75-N

EAFUS ID

2214

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

94087-83-9

GoodScent ID

rw1038351

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Black tea	Expected but not quantified	Not Available	DFC CODES
Green tea	Expected but not quantified	Not Available	DFC CODES
Herbal tea	Expected but not quantified	Not Available	DFC CODES
Red tea	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 4 of 4 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
black currant	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
blackcurrant	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cat	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
catty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.