Showing Compound 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane (FDB017346)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:02 UTC

Update date

2019-11-26 03:14:42 UTC

Primary ID

FDB017346

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane.

CAS Number

508-32-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
α-tricyclene	biospider
1,1,7-Trimethyltricyclo(2.2.1.0(2.6))heptane	biospider
1,7,7-Trimethyltricyclo(2.2.1.0(sup2,6))heptane	biospider
1,7,7-Trimethyltricyclo(2.2.1.02,6)heptane	biospider
1,7,7-Trimethyltricyclo[2.2.1.0,2,6]heptane	biospider
1,7,7-Trimethyltricyclo[2.2.1.0(sup2,6)]heptane	biospider
Tricyclene (van)	biospider
Tricyclo(2.2.1.02,6)heptane, 1,7,7-trimethyl-	biospider
Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-	biospider
Tricyclo[2.2.1.02,6]heptane, 1,7,7-trimethyl-	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H16

IUPAC name

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

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

Isomeric SMILES

CC12C3CC(CC13)C2(C)C

Average Molecular Weight

136.238

Monoisotopic Molecular Weight

136.125200515

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Subcellular:

Biofluid and excreta:

Saliva

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	Mp 67-68°	DFC
Boiling Point	Bp 152-153°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-1900000000-0381445b90995eb87ca9	Spectrum
Predicted GC-MS	1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-89e84f859d8f1f97d5c2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-fb8d56b761aae12a505c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0900000000-bfe7e4ba927cd83956b4	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-0900000000-b5dcbaea24fd03f1cbf9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-32bfa268614bcd6c4f81	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-9aed2aabe2ae62519804	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-d49f9a597cdeb89b1abf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-afdd20de568fd3df81ea	2021-09-23	View Spectrum