1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE (CED0088280)

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:24 UTC

Update Date

2026-04-03 16:11:32 UTC

Accession Number

CHEM007635

Identification

Common Name

1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE

Class

Small Molecule

Description

1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE belongs to the tryptamines and derivatives, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C12H16N2 and an average molecular weight of 188.27 g/mol. Industrially, the substance is utilized as a nutrient and a flavouring agent. It has been identified in three recorded sources associated with household cleaning and consumer products, specifically within pipe accessories, other smoking requisites, and non-electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-D)-1,3-dioxile	MeSH
Diacetyl trimer	MeSH
2,3-Butanedione trimer	MeSH

Chemical Formula

C₁₂H₁₆N₂

Average Molecular Mass

188.274 g/mol

Monoisotopic Mass

188.131 g/mol

CAS Registry Number

18114-49-3

IUPAC Name

2-(1,2-dimethyl-1H-indol-3-yl)ethan-1-amine

Traditional Name

2-(1,2-dimethylindol-3-yl)ethanamine

SMILES

CN1C(C)=C(CCN)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3

InChI Key

KBEZJUQXXJDBDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
N-alkylindole
3-alkylindole
Indole
2-arylethylamine
Aralkylamine
N-methylpyrrole
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
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

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.91	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.42 m³·mol⁻¹	ChemAxon
Polarizability	22.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0079-0900000000-a8cc427e82297e49dddb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-1c1937b5869328c964b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052e-1900000000-29bfdf27aff2cc6b9e64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-05f7f7b5e7e475fae8cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-330c6bee6156e3da8219	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fu-1900000000-43d53ac7eda3a25794d1	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
295.0	Log mg/kg	[170:520]	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

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	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	149.003
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	233.158
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P30966	Mus musculus	Predicted (SEA)	6.77288
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	87.1911
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	476.515
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	34.098
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	217.199
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	386.755
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	243.279
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	313.421
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	471.221
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	20.7079
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	581.456
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	266.089
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	258.927
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1336.52
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	313.499
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	435.566
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	106.498
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	2202.98
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1606.57
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1295.41
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	460.945
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1614.75
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	801.224