ContaminantDB: beta-Kessyl ketone

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:41:57 UTC

Update Date

2016-11-09 01:19:01 UTC

Accession Number

CHEM030165

Identification

Common Name

beta-Kessyl ketone

Class

Small Molecule

Description

Constituent of Tolu balsam (Myroxylon balsamum variety balsamum). Food flavouring

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(4a,10a)-1(5),6-Guaiadiene	Generator
(4Α,10α)-1(5),6-guaiadiene	Generator
(1R-cis)-1,2,3,4,5,6-Hexahydro-1,4-dimethyl-7-(1-methylethyl)azulene	HMDB
7,10-Epoxy-2-guaianone	HMDB
b-Kessyl ketone	HMDB, Generator
Β-kessyl ketone	Generator

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Mass

236.350 g/mol

Monoisotopic Mass

236.178 g/mol

CAS Registry Number

3466-16-8

IUPAC Name

1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.0²,⁶]undecan-3-one

Traditional Name

8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0²,⁶]undecan-3-one

SMILES

CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O

InChI Identifier

InChI=1S/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3

InChI Key

CSLBUZGPLRECOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

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	0.049 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	27.5 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	splash10-006x-8930000000-176f4acad793d482bea6	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	splash10-000i-0090000000-ec5d9353ef77ab3e5a23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1390000000-ec86dbdf656f6f2a4e2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9310000000-3b25191a20537d997525	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-ff88305a80d6066d42a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0190000000-6ce8e3a3027fa7747d29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-9710000000-3786389a6796b88ce1fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0090000000-9a9d418a32a074f83aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3490000000-d5964cd7e03786a77ffe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5i-9670000000-20d64c56b7421f12c6b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-c0031dc201eac6b6350a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-c0031dc201eac6b6350a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0390000000-4e17388c8247e6c86540	Spectrum