ContaminantDB: Norecasantalal

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:55:03 UTC

Update Date

2016-11-09 01:19:05 UTC

Accession Number

CHEM030473

Identification

Common Name

Norecasantalal

Class

Small Molecule

Description

Flavouring ingredient. Constituent from oil of the famine food Santalum album (sandalwood). Norecasantalal is found in cereals and cereal products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
10,11,12,13-Tetranor-a-santalan-9-al	HMDB
Eka-nortricyclosantalal	HMDB
Nortricycloekasantalal	HMDB

Chemical Formula

C₁₁H₁₆O

Average Molecular Mass

164.244 g/mol

Monoisotopic Mass

164.120 g/mol

CAS Registry Number

59300-38-8

IUPAC Name

2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetaldehyde

Traditional Name

2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetaldehyde

SMILES

CC12C3CC(CC13)C2(C)CC=O

InChI Identifier

InChI=1S/C11H16O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h4,7-9H,3,5-6H2,1-2H3

InChI Key

WTFMBIIXZCPCMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic 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	0.031 g/L	ALOGPS
logP	2.75	ALOGPS
logP	1.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15.85	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.23 m³·mol⁻¹	ChemAxon
Polarizability	18.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-00xu-2900000000-d612846bc702306fef6d	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	splash10-014i-0900000000-53c00c7390eb0589d375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-c414bf8a22817a84eeae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06di-1900000000-caedfd57cf4bb37be612	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-5186881f2ea8f8e32838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-48fb833cc55feca309de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-d31e16f0f2a01845c0c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-19a599d8303d82a9f809	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-8d93c462ca7711f14f94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-4900000000-541d545047ec7b89fcdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ba-3900000000-c2792893835f57cd4bf6	Spectrum