Showing Compound 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene (FDB015613)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:57 UTC

Update date

2019-11-26 03:11:56 UTC

Primary ID

FDB015613

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene

Description

5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make 5,7alpha-dihydro-1,4,4,7a-tetramethyl-4H-indene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene.

CAS Number

99901-21-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
5,7a-Dihydro-1,4,4,7a-tetramethyl-4H-indene	Generator
5,7Α-dihydro-1,4,4,7a-tetramethyl-4H-indene	Generator
2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4,7-triene	HMDB
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4,7-triene	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	5.35	ALOGPS
logP	3.22	ChemAxon
logS	-3.2	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	60.37 m³·mol⁻¹	ChemAxon
Polarizability	21.52 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

Chemical Formula

C13H18

IUPAC name

3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene

InChI Identifier

InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3

InChI Key

XOFDOXJFXCEFDE-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C2C1(C)C=CCC2(C)C

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

Classification

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 89.59%; H 10.41%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053r-1900000000-40fd9d68b8176c61852f	Spectrum
Predicted GC-MS	5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, 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	splash10-004i-0900000000-4abfb9f37007fcbd7a0c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-c25881bface2981e4b7f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-9400000000-8f537bd24eaf5a0813c1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-56fe880b759947d6fdfc	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-2d1db7a658b60e2c26b0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ac3-2900000000-a56eee18f6344558086e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ac8c09535ca462176277	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ac8c09535ca462176277	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-3df3ee80cac7cf72baf3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-f8e8dbfa16fdccfee793	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9300000000-0382b703ea178081272e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9300000000-93fdd27b1d13a2c799fb	Spectrum

NMR

Not Available

External Links

ChemSpider ID

460835

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

528761

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36683

CRC / DFC (Dictionary of Food Compounds) ID

KDV37-P:KDV37-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00021911

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene (FDB015613)

Structure for FDB015613 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)