[(1r,2s,5r)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate (CED0097095)

Record Information

Version

1.0

Creation Date

2026-08-18 20:10:30 UTC

Update Date

2026-08-18 20:10:30 UTC

Accession Number

CHEM168235

Identification

Common Name

[(1r,2s,5r)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate

Class

Small Molecule

Description

[(1r,2s,5r)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C12H20O2 and an average molecular weight of 196.29 g/mol. It is found in or released from two recorded sources, which include household cleaning and consumer products specifically related to other smoking requisites, as well as food, food processing and cookware regarding the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Mass

196.290 g/mol

Monoisotopic Mass

196.146 g/mol

CAS Registry Number

57576-09-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1

InChI Key

HLHIVJRLODSUCI-ADEWGFFLSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0006-9300000000-cba940c1d1f1aaf19f8e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000f-9700000000-2ac8659513735c5f1608	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9300000000-cba940c1d1f1aaf19f8e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000f-9700000000-2ac8659513735c5f1608	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4l-9400000000-782001fc756db8f2ed3e	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	splash10-0002-0900000000-c310b45afbf8bebec140	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4s-5900000000-74e3c99e5e97bce0a7aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-9100000000-7b358df4198c2d161d6c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-0900000000-a51ca72efa8995b84a7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-2900000000-5a26b25a09d1449267f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0m53-5900000000-6e0fbbcee54aa6be4254	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9500000000-93096a7d46cef7b4b612	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001m-9400000000-3834eca8ad8d46f748bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9000000000-16c4be2637c6fc12fd2c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9500000000-01f5d7361d665b4a2f29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-c7e76a2ea7308d0c72da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-4be60751d3ccfe7fd79a	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
6043.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
643	Headwear	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	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	45.6196
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	274.107
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	64.7706
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	460.089
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	638.208
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	26.1573
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	104.551
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	1762.58
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	279.868
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	3354.37
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2824.68
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	5.99439
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit beta-2	P47870	Humans	Predicted (SEA)	12.5337
Click to view 3D structure	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	0.778492
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	0.778492
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	0.778492
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	712.787
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	3297.85
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	2137.35
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	2150.97
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	598.661
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	934.424
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	5664.93
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	2946.28
Click to view 3D structure	Heat sensitive channel TRPV3	Q4QYD9	Rattus norvegicus	Predicted (SEA)	4.12601