AFCDB: Di-2-propenyl disulfide, 9CI (FDB012196)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:02 UTC

Update date

2019-11-26 03:06:22 UTC

Primary ID

FDB012196

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Di-2-propenyl disulfide, 9CI

Description

Di-2-propenyl disulfide, 9CI or simply allyl disulfide is a principal constituent of garlic (Allium sativum). It is found in in onion (Allium cepa), ramsons (Allium ursinum), chive (Allium schoenoprasum) and Chinese chives (Allium tuberosum). It is also found in raw cabbage and seeds of herb-Sophia (Descurainia sophia). It can be used as a flavouring ingredient. Allyl disulfide is a potential nutriceutical.

CAS Number

2179-57-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.76	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.42 m³·mol⁻¹	ChemAxon
Polarizability	16.4 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

C6H10S2

IUPAC name

3-(prop-2-en-1-yldisulfanyl)prop-1-ene

InChI Identifier

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

InChI Key

PFRGXCVKLLPLIP-UHFFFAOYSA-N

Isomeric SMILES

C=CCSSCC=C

Average Molecular Weight

146.274

Monoisotopic Molecular Weight

146.0223917

Classification

Description

Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:4488 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp16 78-80°	DFC
Charge	Not Available
Density	d154 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 49.27%; H 6.89%; S 43.84%	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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-42fd8ee78e535ee254d1	2015-03-01	View Spectrum
GC-MS	1,2-(2-Propenyl)-disulfane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4339fab2bebf0f0edead	Spectrum
GC-MS	1,2-(2-Propenyl)-disulfane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4339fab2bebf0f0edead	Spectrum
Predicted GC-MS	1,2-(2-Propenyl)-disulfane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-3c9e908cce8cd1e879b1	Spectrum
Predicted GC-MS	1,2-(2-Propenyl)-disulfane, 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	splash10-0002-3900000000-9c371e3186390c01f001	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9400000000-b59d5745fd0de15330c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9000000000-19b665839042f6ee1fe9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-8ce4d0f7b3fe00f0be04	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-b1cb4486db4015ba6051	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdx-9200000000-c21f3e04b48075ba35b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9200000000-405bb2d5265314dcf940	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f1b1fa16e4f4df7e897a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02mi-9000000000-3ad51ebb7ed9cc9fe39b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-ad48a60217abba68e11d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9100000000-cae86b0a41c4ddeda9f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-8f43dc3308ac3b618245	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C08369

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

4488

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HFB14-R:HFB14-R

EAFUS ID

105

Dr. Duke ID

DIALLYL-DISULFIDE|ALLYL-DISULFIDE

BIGG ID

Not Available

KNApSAcK ID

C00001243

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1002791

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

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Descriptor	ID	Definition	Reference
allergenic	50904	A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.	DUKE
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti HIV	22587	A substance that destroys or inhibits replication of viruses.	DUKE
anti lipemic			DUKE
anti proliferative			DUKE
anti staphylococcic	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
antioxidant	22586	A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.	DUKE
antitumor	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
arylamine-N-acetyltransferase inhibitor	23924	A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.	DUKE

Showing 1 to 10 of 25 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
alliaceous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 4 of 4 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Di-2-propenyl disulfide, 9CI (FDB012196)

Structure for FDB012196 (Di-2-propenyl disulfide, 9CI)