ContaminantDB: TETRAHYDRO-PSEUDO-IONONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:30 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007643

Identification

Common Name

TETRAHYDRO-PSEUDO-IONONE

Class

Small Molecule

Description

Dihydrogeranylacetone is used in perfumery and food flavouring.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5,6-Tetrahydropseudoionone	HMDB
6,10-Dimethyl-9-undecen-2-one	HMDB
6,10-Dimethyl-undecen-2-one	HMDB
6,10-Dimethylundec-9-en-2-one	HMDB
6,10-Dimethylundecen-2-one	HMDB
Citronellylacetone	HMDB
FEMA 3059	HMDB
tetrahydro-pseudo-Ionone	HMDB
Tetrahydropseudoionone	HMDB

Chemical Formula

C₁₃H₂₄O

Average Molecular Mass

196.329 g/mol

Monoisotopic Mass

196.183 g/mol

CAS Registry Number

4433-36-7

IUPAC Name

6,10-dimethylundec-9-en-2-one

Traditional Name

6,10-dimethylundec-9-en-2-one

SMILES

CC(CCCC(C)=O)CCC=C(C)C

InChI Identifier

InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3

InChI Key

LGVYUZVANMHKHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.019 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	25.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-9400000000-42413f0d3a04d743572c	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	splash10-002b-0900000000-9c4e8041f38405f120bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00os-5900000000-382f120a95665cff426c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9100000000-be9c18dc85c1efb85053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-04fcd2f7c28def68782d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-3a2cb500835353ef3dea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-672d97deed647125b2d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-8b84f4ec9505b7f29727	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9700000000-53072aed977103935437	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-60d9cdb34b686ef802c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05qa-9800000000-cdf6cedfc5d3fcbef834	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o0-9100000000-2a1842a47750f3be0750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-25cff6eafa6504923f1c	Spectrum