Trimethyl phosphite (CED0014393)

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:02 UTC

Update Date

2026-08-22 13:54:51 UTC

Accession Number

CHEM009614

Identification

Common Name

Trimethyl phosphite

Class

Small Molecule

Description

Trimethyl phosphite is an organic compound with the formula C3H9O4P and an average molecular weight of 140.07 g/mol. Trimethyl phosphite belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. Industrially, the compound is used as a solvent (PMC9401571). The substance is found in or released from 30 recorded sources. These include household cleaning and consumer products such as soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and non electric simulated smoking devices. In the building and construction sector, it is associated with ladders, ceilings, and tents or canopies. It is also linked to food, food processing and cookware, specifically food preservation and food contact materials, as well as drinking water and water supply. Additionally, it is present in electrical and electronic equipment, including antennas, amplifiers, communication cables or conductors, coils, and conductors or conductive bodies characterised by the conductive materials, among 13 more sources. Recorded exposure routes for trimethyl phosphite include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O,O-Trimethyl phosphate	ChEBI
Phosphoric acid, trimethyl ester	ChEBI
TMP	ChEBI
TMPA	ChEBI
TMPO	ChEBI
Trimethoxyphosphine oxide	ChEBI
Trimethyl orthophosphate	ChEBI
O,O,O-Trimethyl phosphoric acid	Generator
Phosphate, trimethyl ester	Generator
Trimethyl orthophosphoric acid	Generator
Trimethyl phosphoric acid	Generator
Trimethylphosphate	MeSH

Chemical Formula

C₃H₉O₄P

Average Molecular Mass

140.075 g/mol

Monoisotopic Mass

140.024 g/mol

CAS Registry Number

121-45-9

IUPAC Name

trimethyl phosphate

Traditional Name

trimethyl phosphate

SMILES

COP(=O)(OC)OC

InChI Identifier

InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3

InChI Key

WVLBCYQITXONBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Trialkyl phosphates

Alternative Parents

Substituents

Trialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

trialkyl phosphate (CHEBI:46324 )

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	41.7 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	0.11	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Basic)	-9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.1 m³·mol⁻¹	ChemAxon
Polarizability	11.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-006x-2900000000-a3302d6c47f2f0e140ce	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	splash10-0006-0900000000-653ef3f0215fee89648d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-ef635bfff3bd734ee15b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-726302ea056e0a89a843	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-6dd822da8ff193867c9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-8a7c6fceafef10df91f8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-6900000000-714e6e7e9591b47521b7	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
224.0	Log mg/kg	[130:400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
495	Ceilings	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
621	Chutes And Slides	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
654	Sleeve Links	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	6207.7
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	85.3227
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7300.62
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	47.488
Click to view 3D structure	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	Q14573	Humans	Predicted (SEA)	5.44945
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	3562.3
Click to view 3D structure	Inositol polyphosphate-5-phosphatase A	Q14642	Humans	Predicted (SEA)	3.81461
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	3.50322
Click to view 3D structure	Fructose-bisphosphate aldolase, glycosomal	P07752	Trypanosoma brucei brucei	Predicted (SEA)	6.53933
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3189.02
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	10.821
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5691.09
Click to view 3D structure	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	Q8WN95	Bos taurus	Predicted (SEA)	2.41333
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	5.44945
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	5.44945
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	2807.94
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	23.8219
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	4.98235
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	4.28171
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	6289.59
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	6140.2
Click to view 3D structure	Type 1 InsP3 receptor isoform S2	P79248	Sus scrofa	Predicted (SEA)	2.25763
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	2501.45
Click to view 3D structure	Inositol-trisphosphate 3-kinase A	P17105	Rattus norvegicus	Predicted (SEA)	2.95827
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	4492.06