ContaminantDB: 4-Hydroxy-16,18-tritriacontanedione

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:45:17 UTC

Update Date

2016-11-09 01:20:48 UTC

Accession Number

CHEM032862

Identification

Common Name

4-Hydroxy-16,18-tritriacontanedione

Class

Small Molecule

Description

4-Hydroxy-16,18-tritriacontanedione is a constituent of the leaf waxes of Eucalyptus globulus (Tasmanian blue gum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₆₄O₃

Average Molecular Mass

508.860 g/mol

Monoisotopic Mass

508.486 g/mol

CAS Registry Number

97191-41-8

IUPAC Name

4-hydroxytritriacontane-16,18-dione

Traditional Name

4-hydroxytritriacontane-16,18-dione

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC

InChI Identifier

InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3

InChI Key

IUABXSHIXYIRMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
1,3-diketone
1,3-dicarbonyl compound
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.5e-05 g/L	ALOGPS
logP	9.69	ALOGPS
logP	11.9	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	156.64 m³·mol⁻¹	ChemAxon
Polarizability	69.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00e9-6390200000-6f6a8f90e1595c217f02	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00oa-6985050000-6cd1c0accf8d3cb705ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0040950000-551bdacee40b4443a1c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0390300000-cf205da5208a1f160aca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f76-5960200000-20f5c1d05c52f0fff4f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0030290000-a61c216c3e0efae13ddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pbi-0090220000-1b29a4e66b38612a3694	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-9070000000-7ff0c9788e9921750a0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-2000930000-4802da1b25a90f2969cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-6220900000-0efdb84390f47a3895ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9201000000-a8b51bca1cfd1aef3c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0000490000-8c0ef595dc58fa5e7990	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1050970000-7cebe945ee563217e65d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kk9-8096200000-af8ce6d60d136936b483	Spectrum