ContaminantDB: 1-Isopropyl-2,3-dimethylcyclopentane

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:54:42 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029079

Identification

Common Name

1-Isopropyl-2,3-dimethylcyclopentane

Class

Small Molecule

Description

1-Isopropyl-2,3-dimethylcyclopentane is found in herbs and spices. Claimed to have been isolated from flowers of Osmanthus fragrans (sweet osmanthus) but this was erroneous

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2-Dimethyl-3-(1-methylethyl)cyclopentane, 9ci	HMDB
Iridane	HMDB
Nepetane	HMDB
Oseltamivir	HMDB
Oseltamivir acid	HMDB
Oseltamivir carboxylate	HMDB
Osmane	HMDB

Chemical Formula

C₁₀H₂₀

Average Molecular Mass

140.266 g/mol

Monoisotopic Mass

140.157 g/mol

CAS Registry Number

489-20-3

IUPAC Name

1,2-dimethyl-3-(propan-2-yl)cyclopentane

Traditional Name

1-isopropyl-2,3-dimethylcyclopentane

SMILES

CC(C)C1CCC(C)C1C

InChI Identifier

InChI=1S/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3

InChI Key

MKEWIKKSNRXXFU-UHFFFAOYSA-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

Cycloalkanes

Substituents

Monocyclic monoterpenoid
Cycloalkane
Saturated hydrocarbon
Hydrocarbon
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

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	0.0031 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.82	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.8 m³·mol⁻¹	ChemAxon
Polarizability	18.71 Å³	ChemAxon
Number of Rings	1	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	splash10-002g-9400000000-024a195672c03a17b650	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0006-1900000000-0f8505eb27520742ae56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-7900000000-a5efbd3e881a621cc8e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-a551893edc08297eef1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-d4ef88096c30a28f8b65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-39672d156e2717ed6827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g1-6900000000-6445320acccf29cc1b94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0540-9100000000-712043690e8eca3b80a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-8f9cdaa58efc7edc82af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2e571f447acb6cbec66d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-61228056f9f6f21ecfb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-61228056f9f6f21ecfb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-b5831652f5259784f780	Spectrum