ContaminantDB: 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:14:46 UTC

Update Date

2016-11-09 01:18:37 UTC

Accession Number

CHEM028138

Identification

Common Name

2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone

Class

Small Molecule

Description

2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone is found in root vegetables. 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone is a constituent of Dioscorea bulbifera (air potato).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyphenyl]ethanone, 9ci	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Mass

302.408 g/mol

Monoisotopic Mass

302.188 g/mol

CAS Registry Number

121379-44-0

IUPAC Name

1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one

Traditional Name

1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethanone

SMILES

COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1

InChI Identifier

InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+

InChI Key

JUCDMGAOGQOSAG-NTEUORMPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Acetophenone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.0036 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.46	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.95 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-00kr-4290000000-424592b126e95be666a3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-7129000000-4d63bc4e48e0d035f45a	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	splash10-0udi-0369000000-e4921474d403fbfd748c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-5972000000-012ec183277698f78d77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9430000000-879161a2dec6dddb0f03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-9f2e36da1df3eec3bee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0089000000-ca9b28fa8f91bcf44d76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-1090000000-3e3b2cb6f44e8a5145d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-1937000000-271874b31d0100228da4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ta-2920000000-9c882120b825bdfacf3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9530000000-86e3a3f21e214b1cdecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-4360bacaf95498925fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0369000000-f9b2ab721ebb72556973	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0290000000-b122eaa631f6463d481d	Spectrum