Propane, 1,1,3,3-tetramethoxy- (CED0189561)

Record Information

Version

1.0

Creation Date

2026-04-03 11:31:07 UTC

Update Date

2026-08-23 22:42:48 UTC

SynCED ID

CED0189561

Secondary Accession Numbers

CHEM063983

Identification

Common Name

Propane, 1,1,3,3-tetramethoxy-

Class

Small Molecule

Description

Propane, 1,1,3,3-tetramethoxy- is an organic compound with the formula C7H16O4 and an average molecular weight of 164.20 g/mol. Propane, 1,1,3,3-tetramethoxy- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance is identified as being found in or released from two recorded sources related to food, food processing, and cookware, specifically during the processing of meats and the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1,3,3-TMP	HMDB

Chemical Formula

C₇H₁₆O₄

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.105 g/mol

CAS Registry Number

102-52-3

IUPAC Name

1,1,3,3-tetramethoxypropane

Traditional Name

propane, 1,1,3,3-tetramethoxy-

SMILES

COC(CC(OC)OC)OC

InChI Identifier

InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3

InChI Key

XHTYQFMRBQUCPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	62.8 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.36	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.07 m³·mol⁻¹	ChemAxon
Polarizability	17.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0059-9600000000-00e970c339d56806f6e8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gc0-0900000000-bbeb7f4d0fc44069b8d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-2900000000-836c551041188cdc46a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbi-9300000000-00b8b6cd975a6c7a289e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0il0-3900000000-41e0656212ed322d29a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-7708b1d4baaa63cac418	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ede5c610bd01eae03cdb	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2509.0 Log mg/kg [1400:4500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000548	Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.	Food, food processing & cookware	PubChem
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.172 Low confidence Statistical Significance 0.5 Supporting Reference Compounds 40 E-value 3892.31
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.174 Low confidence Statistical Significance 0.3418 Supporting Reference Compounds 40 E-value 2661.28
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.167 Low confidence Statistical Significance 0.9103 Supporting Reference Compounds 185 E-value 7086.3
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.167 Low confidence Statistical Significance 0.9611 Supporting Reference Compounds 472 E-value 7482.01
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.167 Low confidence Statistical Significance 0.9567 Supporting Reference Compounds 380 E-value 7447.83
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.167 Low confidence Statistical Significance 0.9928 Supporting Reference Compounds 955 E-value 7728.79
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.167 Low confidence Statistical Significance 0.8848 Supporting Reference Compounds 172 E-value 6888.33
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.167 Low confidence Statistical Significance 0.9724 Supporting Reference Compounds 407 E-value 7570.45
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.152 Low confidence Statistical Significance 0.9898 Supporting Reference Compounds 541 E-value 7705.52
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.172 Low confidence Statistical Significance 0.8947 Supporting Reference Compounds 66 E-value 6965.48
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.167 Low confidence Statistical Significance 0.9844 Supporting Reference Compounds 372 E-value 7663.56
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.167 Low confidence Statistical Significance 0.9792 Supporting Reference Compounds 332 E-value 7623.15
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.147 Low confidence Statistical Significance 0.9972 Supporting Reference Compounds 823 E-value 7763.36
Click to view 3D structure	Fructose-bisphosphate aldolase, glycosomal	P07752	Trypanosoma brucei brucei	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.188 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 2 E-value 22.5763
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.174 Low confidence Statistical Significance 0.6821 Supporting Reference Compounds 42 E-value 5309.94
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.147 Low confidence Statistical Significance 0.9974 Supporting Reference Compounds 686 E-value 7764.37
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.171 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 3 E-value 118.097
Click to view 3D structure	Trace amine-associated receptor 1	Q8HZ64	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.156 Low confidence Statistical Significance 0.1866 Supporting Reference Compounds 8 E-value 1452.67
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.167 Low confidence Statistical Significance 0.9782 Supporting Reference Compounds 193 E-value 7615.44
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.167 Low confidence Statistical Significance 0.9189 Supporting Reference Compounds 64 E-value 7153.95
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.132 Low confidence Statistical Significance 0.2785 Supporting Reference Compounds 1 E-value 2168.26
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.172 Low confidence Statistical Significance 0.9885 Supporting Reference Compounds 297 E-value 7695.78
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.167 Low confidence Statistical Significance 0.9865 Supporting Reference Compounds 242 E-value 7679.9
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.174 Low confidence Statistical Significance 0.2805 Supporting Reference Compounds 8 E-value 2183.44