Showing Compound alpha-Ionene (FDB009624)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:43 UTC

Update date

2025-11-18 23:17:06 UTC

Primary ID

FDB009624

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Ionene

Description

alpha-Ionene, also known as a-ionene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. alpha-Ionene is possibly neutral. alpha-Ionene has been detected, but not quantified in, carrots and wild carrots. This could make alpha-ionene a potential biomarker for the consumption of these foods.

CAS Number

475-03-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
a-Ionene	Generator
Α-ionene	Generator
4,4,7-Trimethyl-2,3-dihydro-1H-naphthalene	HMDB
Ionene	HMDB
α-ionene	biospider
1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene	biospider
1,1,6-Trimethyltetralin	biospider
1,1,6-Trimethyltetraline	biospider
1,2,3,4-Tetrahydro-1,1,6-trimethyl naphthalene	biospider
1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthalene	biospider
ionene (1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene)	biospider
Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-	biospider
Naphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-	biospider
Naphthalene, tetrahydro-1,1,6-trimethyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00098 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.53	ChemAxon
logS	-5.2	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	57.61 m³·mol⁻¹	ChemAxon
Polarizability	21.95 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

1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene

InChI Identifier

InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

InChI Key

LTMQZVLXCLQPCT-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C2C(CCCC2(C)C)=C1

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

Classification

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetralins (CHEBI:87604 )
ortho-fused bicyclic hydrocarbon (CHEBI:87604 )

Ontology

Disposition

Biological location:

Subcellular:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Boiling Pt : 240 oC
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-2900000000-486d72ff9acab91acf45	2015-03-01	View Spectrum
Predicted GC-MS	alpha-Ionene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ac1-0900000000-09ced23a95e7baa44bec	Spectrum
Predicted GC-MS	alpha-Ionene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	alpha-Ionene, 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-0900000000-8659d5c3d68b9d465972	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2900000000-fba2f7d024677cdf2892	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o4-8900000000-1a6022f02ceaac333615	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-203ffd0a639365924a1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ca5dd1524c2401d5491e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0900000000-e065308b6475f7e85933	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-a503edf432d6283679ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057i-2900000000-99fb6b4df16298baa85e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7l-8900000000-a3ac6999755e94fe37dd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-a5e22d37b650a0ba8e85	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-205503ea26bb11cd788f	2021-09-23	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

61372

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

68057

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0059826

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1800

Dr. Duke ID

IONENE

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound alpha-Ionene (FDB009624)

Structure for FDB009624 (alpha-Ionene)