Showing Compound Dimethicone (FDB011592)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:43 UTC

Update date

2019-11-26 03:05:06 UTC

Primary ID

FDB011592

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dimethicone

Description

Dimethicone, also known as ((CH3)3Si)2O or HMDSO, belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl). Dimethicone is found, on average, in the highest concentration within a few different foods, such as carobs (Ceratonia siliqua), lettuces (Lactuca sativa), and common salsifies (Tragopogon porrifolius). Dimethicone has also been detected, but not quantified in, several different foods, such as hyssops (Hyssopus officinalis), red tea, american pokeweeds (Phytolacca americana), teas (Camellia sinensis), and ceylon cinnamons (Cinnamomum verum). This could make dimethicone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dimethicone.

CAS Number

9006-65-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
((CH3)3SI)2O	ChEBI
((CH3)3Si)2O	ChEBI
1-Methoxy-1,1,2,2,2-pentamethyldisilane	HMDB
Bis(trimethylsilyl)ether	ChEBI
Bis(trimethylsilyl)oxide	ChEBI
Dimethicone	biospider
Dimethicone (NF)	HMDB
Dimethicone, ban	HMDB
Dimethicone, BAN	db_source
Dimethyl(trimethylsilyl)methoxysilane	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.03	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.03 m³·mol⁻¹	ChemAxon
Polarizability	17.63 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

C6H18OSi2

IUPAC name

trimethyl[(trimethylsilyl)oxy]silane

InChI Identifier

InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3

InChI Key

UQEAIHBTYFGYIE-UHFFFAOYSA-N

Isomeric SMILES

C[Si](C)(C)O[Si](C)(C)C

Average Molecular Weight

162.3775

Monoisotopic Molecular Weight

162.089618264

Classification

Description

Belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Disiloxanes

Alternative Parents

Substituents

Disiloxane
Trialkylheterosilane
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosiloxane (CHEBI:78002 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Poaceae

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	Not Available
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)	splash10-0002-3900000000-dc51d76b78f3833efe4d	2015-03-01	View Spectrum
GC-MS	Dimethicone, non-derivatized, GC-MS Spectrum	splash10-0002-4900000000-2a77aec5b226eab8930d	Spectrum
GC-MS	Dimethicone, non-derivatized, GC-MS Spectrum	splash10-0002-3900000000-6ab2723d315964c5ef48	Spectrum
GC-MS	Dimethicone, non-derivatized, GC-MS Spectrum	splash10-0002-4900000000-2a77aec5b226eab8930d	Spectrum
GC-MS	Dimethicone, non-derivatized, GC-MS Spectrum	splash10-0002-3900000000-6ab2723d315964c5ef48	Spectrum
Predicted GC-MS	Dimethicone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9600000000-786e12495f4bdb3afda9	Spectrum
Predicted GC-MS	Dimethicone, 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	splash10-03di-1900000000-349925ed6bafe3a92dc0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-da60e44d550a0902374f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-9300000000-035256b575dd315a6944	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-42aaea2c5dbc61d8b4cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9700000000-d7766d59d24ae7dc116b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9200000000-28d389097af18d73a78e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9300000000-84d58255d37db74f73a6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-466ad6adcfb3529838c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b48eb142427c51dd1ee7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-230e1382d18d3722ba54	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-21f5b8fc04e22b6a45c1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-2c51378accefbb6e4000	2021-09-23	View Spectrum