ContaminantDB: 10-Hydroxy-16-hentriacontanone

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:26:49 UTC

Update Date

2016-11-09 01:18:22 UTC

Accession Number

CHEM027022

Identification

Common Name

10-Hydroxy-16-hentriacontanone

Class

Small Molecule

Description

10-Hydroxy-16-hentriacontanone is found in cereals and cereal products. 10-Hydroxy-16-hentriacontanone is a flavouring ingredient. It is isolated from leaf wax of the famine food Santalum album (sandalwood

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Hydroxypalmitone	HMDB

Chemical Formula

C₃₁H₆₂O₂

Average Molecular Mass

466.823 g/mol

Monoisotopic Mass

466.475 g/mol

CAS Registry Number

87264-34-4

IUPAC Name

10-hydroxyhentriacontan-16-one

Traditional Name

10-hydroxyhentriacontan-16-one

SMILES

CCCCCCCCCCCCCCCC(=O)CCCCCC(O)CCCCCCCCC

InChI Identifier

InChI=1S/C31H62O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-23-27-31(33)29-25-21-24-28-30(32)26-22-19-17-10-8-6-4-2/h30,32H,3-29H2,1-2H3

InChI Key

QFHNVRXMVIWOFO-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
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	2.0e-05 g/L	ALOGPS
logP	10.04	ALOGPS
logP	11.68	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	146.74 m³·mol⁻¹	ChemAxon
Polarizability	65.41 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	splash10-0a4r-4879400000-804f1855d16f303ff65d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004r-6190510000-79051b9511fbeeffaad1	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	splash10-00kb-0010900000-19e593de1aaea3c71053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2493500000-42f09e187d19a82229c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r7-8966100000-ba2eea7215d1de681e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0010900000-c3ea6b6b2d4de6ccffc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0181900000-42202927b6210aa4a4b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfu-5691100000-ac84b4add130b20af65e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-779a73a4e14ed0e8b283	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0020900000-bc3e7f77fdf7944ce552	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-0259500000-9da8f5e8f52254e63ca0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1000900000-8561472ae6c61ca8fb7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-5011900000-85f4e4c91f4a5691f64c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9011000000-8280ca5fd7e8b605afd5	Spectrum