Trimethyl orthobenzoate (CED0027581)

Record Information

Version

1.0

Creation Date

2026-04-04 18:55:22 UTC

Update Date

2026-08-18 01:08:44 UTC

Accession Number

CHEM078382

Identification

Common Name

Trimethyl orthobenzoate

Class

Small Molecule

Description

Trimethyl orthobenzoate is an organic compound with the formula C10H14O3 and an average molecular weight of 182.22 g/mol. Trimethyl orthobenzoate belongs to the benzylethers, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from four recorded sources. These sources include household cleaning and consumer products, specifically non electric simulated smoking devices, other smoking requisites, pipe accessories, and tobacco product moisture control.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Mass

182.219 g/mol

Monoisotopic Mass

182.094 g/mol

CAS Registry Number

707-07-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC(OC)(OC)C1=CC=CC=C1

InChI Identifier

InChI=1/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

IECKAVQTURBPON-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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
2718.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
568	Tobacco Product Moisture Control	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	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 2	P00918	Humans	Predicted (SEA)	545.723
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	459.933
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	636.106
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	913.638
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	751.79
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3924.85
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	169.867
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	636.34
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	25.3788
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	10.821
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1198.64
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	903.44
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	566.82
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	58.1534
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	85.5563
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	449.657
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	522.991
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1281.16
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	4111.3
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	14.48
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	3759.42
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	1295.18
Click to view 3D structure	Glutathione S-transferase theta-1	Q01579	Rattus norvegicus	Predicted (SEA)	12.2223
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1802.99