ContaminantDB: erythro-7,9-Dotriacontanediol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:13:50 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025213

Identification

Common Name

erythro-7,9-Dotriacontanediol

Class

Small Molecule

Description

erythro-7,9-Dotriacontanediol is found in fats and oils. erythro-7,9-Dotriacontanediol is a constituent of the dried flowers of Carthamus tinctorius (safflower)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,9-Dotriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₂H₆₆O₂

Average Molecular Mass

482.865 g/mol

Monoisotopic Mass

482.506 g/mol

CAS Registry Number

193419-73-7

IUPAC Name

dotriacontane-7,9-diol

Traditional Name

dotriacontane-7,9-diol

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

InChI Identifier

InChI=1S/C32H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-8-6-4-2/h31-34H,3-30H2,1-2H3

InChI Key

PQOVJTQCPQRHKK-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	2.1e-05 g/L	ALOGPS
logP	10.05	ALOGPS
logP	11.84	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	152.33 m³·mol⁻¹	ChemAxon
Polarizability	68.82 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	splash10-0gi1-7917600000-20636169a6cc3065de9d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-002o-9500162000-e620f335d4ee5ac5d21f	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	splash10-0159-0000900000-db72b6ace4110bf51b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-3527900000-72083088101cd307b676	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bf-4569300000-e725623553b6e63ed408	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0001900000-cba45a66c8851f5a9ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-040r-0607900000-d5ecfb91644977242376	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-044m-4509100000-3bfaead713dfc019e4c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-1100900000-fdb6048338a352f6fc41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-9202400000-df3bc1f9854e918d14b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-81c31d51b015e51373f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-0ab2ce4d11959ffaf8fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0200900000-56f83ed198b8e1aaed34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w9s-4404900000-d93f176a6deac3ec2d1a	Spectrum