4-Methyl-7-(1-oxopropoxy)-2-benzopyrone (CED0125645)

Record Information

Version

1.0

Creation Date

2026-04-03 22:46:07 UTC

Update Date

2026-05-20 19:03:50 UTC

SynCED ID

CED0125645

Secondary Accession Numbers

CHEM068712

Identification

Common Name

4-Methyl-7-(1-oxopropoxy)-2-benzopyrone

Class

Small Molecule

Description

4-Methyl-7-(1-oxopropoxy)-2-benzopyrone belongs to the coumarins and derivatives, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the chemical formula C13H12O4 and an average molecular weight of 232.24 g/mol. It has been identified in three recorded sources, including indoor air as well as food, food processing, and cookware, specifically during the preparation of malt and fermentation processes for beer. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Mass

232.235 g/mol

Monoisotopic Mass

232.074 g/mol

CAS Registry Number

3361-13-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(=O)OC1=CC2=C(C=C1)C(C)=CC(=O)O2

InChI Identifier

InChI=1S/C13H12O4/c1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h4-7H,3H2,1-2H3

InChI Key

IOKUIFTUULBXMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2728.0 Log mg/kg [1500:4900]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000547	Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.	Food, food processing & cookware	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	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.478 Applicability Domain 0.553 Statistical Significance 0.0022 Supporting Reference Compounds 315 E-value 17.1268
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.476 Applicability Domain 0.537 Statistical Significance 0.0015 Supporting Reference Compounds 332 E-value 12.0666
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.473 Applicability Domain 0.553 Statistical Significance 0.0024 Supporting Reference Compounds 201 E-value 18.4503
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.453 Applicability Domain 0.553 Statistical Significance 0.0016 Supporting Reference Compounds 241 E-value 12.5337
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.451 Applicability Domain 0.537 Statistical Significance 0.0028 Supporting Reference Compounds 372 E-value 21.6421
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.444 Applicability Domain 0.553 Statistical Significance 6.80e-04 Supporting Reference Compounds 77 E-value 5.29375
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.464 Statistical Significance 0.007 Supporting Reference Compounds 406 E-value 54.728
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.464 Statistical Significance 0.0052 Supporting Reference Compounds 206 E-value 40.5594
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.553 Statistical Significance 0.001 Supporting Reference Compounds 66 E-value 8.09632
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.491 Statistical Significance 0.0023 Supporting Reference Compounds 165 E-value 18.2167
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.491 Statistical Significance 0.0037 Supporting Reference Compounds 242 E-value 29.1935
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.491 Statistical Significance 0.0024 Supporting Reference Compounds 157 E-value 18.8395
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.468 Statistical Significance 0.003 Supporting Reference Compounds 172 E-value 23.0434
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.468 Statistical Significance 0.0016 Supporting Reference Compounds 78 E-value 12.2223
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.468 Statistical Significance 0.0011 Supporting Reference Compounds 70 E-value 8.71911
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.491 Statistical Significance 0.0086 Supporting Reference Compounds 407 E-value 66.7946
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.491 Statistical Significance 0.0041 Supporting Reference Compounds 193 E-value 31.6068
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.468 Statistical Significance 9.60e-04 Supporting Reference Compounds 64 E-value 7.47353
Click to view 3D structure	Immunoglobulin lambda variable 6-57	P01721	Humans	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.511 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.368 Statistical Significance 0.0047 Supporting Reference Compounds 151 E-value 36.8227
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.491 Statistical Significance 0.0187 Supporting Reference Compounds 472 E-value 145.422
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.441 Statistical Significance 0.019 Supporting Reference Compounds 380 E-value 147.914
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.531 Statistical Significance 0.005 Supporting Reference Compounds 146 E-value 39.3139
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.441 Statistical Significance 0.0296 Supporting Reference Compounds 528 E-value 230.667
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.355 Statistical Significance 0.0114 Supporting Reference Compounds 234 E-value 88.5146