3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene (CED0135379)

Record Information

Version

1.0

Creation Date

2016-06-03 12:05:45 UTC

Update Date

2026-08-18 00:40:37 UTC

Accession Number

CHEM044342

Identification

Common Name

3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene

Class

Small Molecule

Description

3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene is an organic compound with the formula C10H14 and an average molecular weight of 134.22 g/mol. 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. In industrial applications, the compound is utilized as a fragrance. It has been identified in five recorded sources, including drinking water and water supply systems. Additionally, it is found in electrical and electronic equipment, specifically within magnets, superconducting magnets and superconducting coils, antennas, and discharge lamps. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄

Average Molecular Mass

134.222 g/mol

Monoisotopic Mass

134.110 g/mol

CAS Registry Number

4488-57-7

IUPAC Name

tricyclo[5.2.1.0^{2,6}]dec-3-ene

Traditional Name

tricyclo[5.2.1.0^{2,6}]dec-3-ene

SMILES

C1CC2CC1C1CC=CC21

InChI Identifier

InChI=1S/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,7-10H,3-6H2

InChI Key

HANKSFAYJLDDKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Norbornane monoterpenoid
Monoterpenoid
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.0082 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.53	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.31 m³·mol⁻¹	ChemAxon
Polarizability	16.12 Å³	ChemAxon
Number of Rings	3	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	splash10-000i-0900000000-e71c21e45461fab4b68e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-e9068f033eb9d1625530	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-c5843e4329e0863ca32f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-7d814e0aa8f9720eb3e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-a45054c6f107e28789b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1900000000-aac04e84cc9c0556241b	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
1120.0	Log mg/kg	[630:2000]	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
490		Personal care & cosmetics	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	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	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	3450.59
Click to view 3D structure	Heat shock 70 kDa protein 1A	P0DMV8	Humans	Predicted (SEA)	42.8949
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	2978.74
Click to view 3D structure	Dual specificity protein phosphatase 6	Q64346	Rattus norvegicus	Predicted (SEA)	1870.09
Click to view 3D structure	Choline trimethylamine-lyase	Q30W70	Desulfovibrio alaskensis	Predicted (SEA)	4.67095
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	23.6662
Click to view 3D structure	SH3 and multiple ankyrin repeat domains protein 3	Q4ACU6	Mus musculus	Predicted (SEA)	52.5482
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	7136.75
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	5111.27
Click to view 3D structure	Eukaryotic translation initiation factor 4E	P63073	Mus musculus	Predicted (SEA)	2299.2
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	41.4158
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	7370.38
Click to view 3D structure	Adenosine receptor A3	P35342	Ovis aries	Predicted (SEA)	460.556
Click to view 3D structure	Small ubiquitin-related modifier 2	P61956	Humans	Predicted (SEA)	5240.89
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	7707.07
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	7139.71
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7773.4
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7770.91
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7770.91
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	7739.46
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	7443.4
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	7765.38
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7777.06
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	7485.83
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7776.44