Showing Compound 4-[(2-Methyl-3-furanyl)thio]-5-nonanone (FDB016136)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:15 UTC

Update date

2015-07-20 23:25:54 UTC

Primary ID

FDB016136

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-[(2-Methyl-3-furanyl)thio]-5-nonanone

Description

4-[(2-Methyl-3-furanyl)thio]-5-nonanone 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. 4-[(2-Methyl-3-furanyl)thio]-5-nonanone is a meaty and roasted tasting compound. Based on a literature review very few articles have been published on 4-[(2-Methyl-3-furanyl)thio]-5-nonanone.

CAS Number

61295-50-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Synonym	Source
1,3-Dipropylacetonyl 2-methyl-3-furyl sulfide	HMDB
4-((2-Methyl-3-furanyl)thio)-5-nonanone	HMDB
4-((2-Methyl-3-furyl)thio)-5-nonanone	HMDB
4-((2-Methyl-3-furyl)thio)nonan-5-one	HMDB
4-[(2-Methylfuran-3-yl)sulphanyl]nonan-5-one	Generator
5-Nonanone, 4-((2-methyl-3-furanyl)thio)-	biospider
FEMA 3571	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.29	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	8	ChemAxon
Refractivity	73.71 m³·mol⁻¹	ChemAxon
Polarizability	29.44 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

C14H22O2S

IUPAC name

4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one

InChI Identifier

InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3

InChI Key

PEYZZTQOVLTVHN-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)C(CCC)SC1=C(C)OC=C1

Average Molecular Weight

254.388

Monoisotopic Molecular Weight

254.134050638

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

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.25 102-103°	DFC
Charge	Not Available
Density	d25 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.10%; H 8.72%; O 12.58%; S 12.60%	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-[(2-Methyl-3-furanyl)thio]-5-nonanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06tr-9620000000-520afc1495ed2c990741	Spectrum
Predicted GC-MS	4-[(2-Methyl-3-furanyl)thio]-5-nonanone, 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	splash10-0a4i-0690000000-299ff51c371b87a2c6f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-9560000000-32eabf8b559cf6fd4f83	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029i-9600000000-252e23a29adb3ba8964b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1590000000-8c8571640239388ef06e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-5930000000-8e2d9cfa86c1f05634c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9400000000-5c8ad30b210271dfa4df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-bfd91363438e574b789d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-7891a8aa6503dc891b2a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dr-9700000000-438efec7fe68ab2b97af	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2930000000-c811a3cf9689490eb15a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-8900000000-72be895f72812e94dbd5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9700000000-b214f475484765eb7db0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56002

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62182

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37141

CRC / DFC (Dictionary of Food Compounds) ID

KOO11-T:KOO11-T

EAFUS ID

2694

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

rw1036861

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

Show entries

Search:

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

Show entries

Search:

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