Showing Compound 3-[(2-Methyl-3-furanyl)thio]-4-heptanone (FDB016153)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:16 UTC

Update date

2015-07-20 23:26:10 UTC

Primary ID

FDB016153

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-[(2-Methyl-3-furanyl)thio]-4-heptanone

Description

3-[(2-Methyl-3-furanyl)thio]-4-heptanone belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 3-[(2-Methyl-3-furanyl)thio]-4-heptanone is a meaty and roasted tasting compound. Based on a literature review very few articles have been published on 3-[(2-Methyl-3-furanyl)thio]-4-heptanone.

CAS Number

61295-41-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,3-Diethylacetonyl 3-methyl-3-furyl sulfide	HMDB
3-((2-Methyl-3-furanyl)thio)-4-heptanone	HMDB
3-((2-Methyl-3-furyl)thio)-4-heptanone	HMDB
3-((2-Methyl-3-furyl)thio)heptan-4-one	HMDB
3-[(2-Methylfuran-3-yl)sulphanyl]heptan-4-one	Generator
4-Heptanone, 3-((2-methyl-3-furanyl)thio)-	biospider
4-Heptanone, 3-((2-methyl-3-furyl)thio)-	biospider
FEMA 3570	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.44	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.51 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H18O2S

IUPAC name

3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

InChI Identifier

InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

InChI Key

GFRRQSASJZMMJC-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)C(CC)SC1=C(C)OC=C1

Average Molecular Weight

226.335

Monoisotopic Molecular Weight

226.10275051

Classification

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Alkylarylthioether
Heteroaromatic compound
Furan
Ketone
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.3 85-86°	DFC
Charge	Not Available
Density	d254 1.04	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.68%; H 8.02%; O 14.14%; S 14.17%	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	3-[(2-Methyl-3-furanyl)thio]-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03kc-9700000000-2bf228614d8d4f5699cf	Spectrum
Predicted GC-MS	3-[(2-Methyl-3-furanyl)thio]-4-heptanone, 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	splash10-004i-1790000000-b0578902e27a3bf8666b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0200-9860000000-d16736aa22d08a3e2c61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-9600000000-f5e018a4106062a95160	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-1890000000-fa6777ca5f4226a8ecd0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-4920000000-7c5ce5a098a0368e353e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9300000000-ab6466f2c8d5c0285f36	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-de3441391642004295a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5900000000-5fb5d7031f9f67772483	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9200000000-3d1b75bb054ba78b9398	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2940000000-9a96da3b8c0ec7ac948c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-9500000000-cdd0d4d76a58a01220d6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9700000000-34b96083eabceda2084e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

39738

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

43598

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37158

CRC / DFC (Dictionary of Food Compounds) ID

KOO39-H:KOO39-H

EAFUS ID

2341

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

Not Available

GoodScent ID

rw1036851

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

Processing...

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
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference