ContaminantDB: erythro-8,10-Hentriacontanediol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:13:31 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025208

Identification

Common Name

erythro-8,10-Hentriacontanediol

Class

Small Molecule

Description

erythro-8,10-Hentriacontanediol is found in fats and oils. erythro-8,10-Hentriacontanediol 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
8,10-Hentriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₁H₆₄O₂

Average Molecular Mass

468.839 g/mol

Monoisotopic Mass

468.491 g/mol

CAS Registry Number

193419-78-2

IUPAC Name

hentriacontane-8,10-diol

Traditional Name

hentriacontane-8,10-diol

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C31H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h30-33H,3-29H2,1-2H3

InChI Key

DUCBDPSSCKLKQI-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	2.3e-05 g/L	ALOGPS
logP	9.93	ALOGPS
logP	11.4	ChemAxon
logS	-7.3	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	28	ChemAxon
Refractivity	147.73 m³·mol⁻¹	ChemAxon
Polarizability	66.37 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	splash10-004i-6928600000-37da355ec3cd58d0d95d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0imj-8322090000-7e8d3da0145957b87833	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	splash10-0uxr-0000900000-47d997b28642901324a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ugi-1764900000-3cf1ebbb7dcf79d99a6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-4596100000-d9efcaaf07987d4a8333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-1587972d190347984258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kn-0616900000-12c29e634468c86eaa75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bl-4829100000-401c0cd392e981cd29df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-6f05b4044921554617bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0201900000-4584d61f968a20f0e949	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-3207900000-56eed14762dfbddc42dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-2000900000-c02f445cad56056169b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9102500000-20e0f774acfbfeb30124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-66618d9df0e50acdd5d9	Spectrum