ContaminantDB: 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:42:29 UTC

Update Date

2016-11-09 01:19:16 UTC

Accession Number

CHEM031513

Identification

Common Name

1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane

Class

Small Molecule

Description

A monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1,7-trimethyltricyclo(2.2.1.0(2.6))Heptane	HMDB
1,7,7-Trimethyl-tricyclo(2.2.1.02,6)heptane	HMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0(2,6)]heptane	HMDB
1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptane	HMDB
1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptane	HMDB
1,7,7-trimethyltricyclo(2.2.1.02,6)Heptane	HMDB
1,7,7-trimethyltricyclo[2.2.1.0,2,6]Heptane	HMDB
alpha-Tricyclene	HMDB
Cyclene	HMDB
Tricyclene	HMDB
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane	PhytoBank
Teresantanane	PhytoBank
Tricyclane	PhytoBank

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.238 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

508-32-7

IUPAC Name

1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

Traditional Name

1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

SMILES

CC12C3CC(CC13)C2(C)C

InChI Identifier

InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3

InChI Key

RRBYUSWBLVXTQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bornane monoterpenoid
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

monoterpene (CHEBI:64266 )
Tricyclic monoterpenoids (LMPR0102130001 )
a monoterpenoid (CPD-4902 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.011 g/L	ALOGPS
logP	3.43	ALOGPS
logP	2.44	ChemAxon
logS	-4.1	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	41.89 m³·mol⁻¹	ChemAxon
Polarizability	16.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1900000000-0381445b90995eb87ca9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-89e84f859d8f1f97d5c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-fb8d56b761aae12a505c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0900000000-bfe7e4ba927cd83956b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-0900000000-b5dcbaea24fd03f1cbf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-32bfa268614bcd6c4f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-9aed2aabe2ae62519804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-d49f9a597cdeb89b1abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-afdd20de568fd3df81ea	Spectrum