(S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde (CED0175720)

Record Information

Version

1.0

Creation Date

2016-06-03 13:17:58 UTC

Update Date

2026-03-27 01:00:41 UTC

Accession Number

CHEM045451

Identification

Common Name

(S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde

Class

Small Molecule

Description

(S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde is an organic compound with the formula C10H16O and an average molecular weight of 152.24 g/mol. (S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It has been identified in one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O

Average Molecular Mass

152.237 g/mol

Monoisotopic Mass

152.120 g/mol

CAS Registry Number

23727-15-3

IUPAC Name

2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde

Traditional Name

2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde

SMILES

[H][C@@]1(CC=O)CC=C(C)C1(C)C

InChI Identifier

InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1

InChI Key

OGCGGWYLHSJRFY-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	3.17	ALOGPS
logP	1.94	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	17.3	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.32 m³·mol⁻¹	ChemAxon
Polarizability	18.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-ce1a7512805225ff7728	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-6900000000-fa2c82bdbc0ab47f0b7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gc0-9000000000-c33b79096cedd44c39fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-95ec354107737dcc5ca7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1900000000-541be623ea0c1396241d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9500000000-335fbfaa9972c001dff2	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
2283.0	Log mg/kg	[1300:4100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
730	Contact Lens Cases	Healthcare, pharmaceuticals & veterinary products	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	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	4634.36
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	1654.45
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	6241.17
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	6602.0
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	6720.02
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5985.67
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	2270.55
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	16.0369
Click to view 3D structure	Phospholipase A2 alpha	P00623	Crotalus adamanteus	Predicted (SEA)	4.35956
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	6684.83
Click to view 3D structure	Phospholipase A2	P00630	Apis mellifera	Predicted (SEA)	9.6533
Click to view 3D structure	Beta-lactoglobulin	P02754	Bos taurus	Predicted (SEA)	9.9647
Click to view 3D structure	Prostaglandin reductase 1	P97584	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Phospholipase A2	B7UUK1	Apis mellifera	Predicted (SEA)	4.82665
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	4.5931
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	6415.87
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7478.43
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	6744.16
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	5079.51
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	3513.65
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	208.169
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	102.761
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	4373.26
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7576.13
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	7272.36