6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one (CED0182969)

Record Information

Version

1.0

Creation Date

2026-04-04 03:30:01 UTC

Update Date

2026-05-21 14:45:03 UTC

SynCED ID

CED0182969

Secondary Accession Numbers

CHEM071137

Identification

Common Name

6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one

Class

Small Molecule

Description

6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one belongs to the oxepanes, a class of organoheterocyclic compounds within the organic compounds. This compound has the formula C10H16O2 and an average molecular weight of 168.24 g/mol. It is found in or released from one recorded source: food, food processing & cookware (food contact materials). Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Mass

168.236 g/mol

Monoisotopic Mass

168.115 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)C1CCC2(C)OC2C1=O

InChI Identifier

InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m1/s1

InChI Key

IAFONZHDZMCORS-UHFFFAOY-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2668.0 Log mg/kg [1500:4700]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Type II NADH:quinone oxidoreductase Ndh	P95160	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 20.8636
Click to view 3D structure	Type II NADH:quinone oxidoreductase NdhA	P95200	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 20.8636
Click to view 3D structure	Nucleoside diphosphate phosphatase ENTPD5	O75356	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.1565
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.269 Low confidence Statistical Significance 0.1506 Supporting Reference Compounds 76 E-value 1172.64
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.214 Low confidence Statistical Significance 0.7407 Supporting Reference Compounds 562 E-value 5766.06
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.204 Low confidence Statistical Significance 0.0734 Supporting Reference Compounds 73 E-value 571.569
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 1 E-value 42.5057
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.204 Low confidence Statistical Significance 0.0102 Supporting Reference Compounds 33 E-value 79.1727
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.255 Low confidence Statistical Significance 0.9613 Supporting Reference Compounds 1538 E-value 7483.8
Click to view 3D structure	AP-4 complex subunit sigma-1	Q9Y587	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.214 Low confidence Statistical Significance 0.0245 Supporting Reference Compounds 2 E-value 190.808
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.204 Low confidence Statistical Significance 0.007 Supporting Reference Compounds 21 E-value 54.1831
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.193 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 2 E-value 23.4326
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.27 Low confidence Statistical Significance 0.381 Supporting Reference Compounds 197 E-value 2966.44
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.204 Low confidence Statistical Significance 0.4066 Supporting Reference Compounds 154 E-value 3165.43
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.224 Low confidence Statistical Significance 0.201 Supporting Reference Compounds 57 E-value 1564.77
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.2 Low confidence Statistical Significance 0.2831 Supporting Reference Compounds 127 E-value 2204.07
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.264 Low confidence Statistical Significance 0.5873 Supporting Reference Compounds 201 E-value 4572.08
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.204 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 40 E-value 144.644
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.192 Low confidence Statistical Significance 0.2215 Supporting Reference Compounds 54 E-value 1724.13
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 2 E-value 30.984
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.224 Low confidence Statistical Significance 0.435 Supporting Reference Compounds 129 E-value 3386.21
Click to view 3D structure	Dipeptidyl peptidase 2	Q9UHL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.224 Low confidence Statistical Significance 0.2264 Supporting Reference Compounds 41 E-value 1762.82
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.217 Low confidence Statistical Significance 0.2211 Supporting Reference Compounds 41 E-value 1721.56