Showing Compound Octahydro-6-isopropyl-2(1H)-naphthalenone (FDB014844)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:30 UTC

Update date

2015-07-20 23:11:52 UTC

Primary ID

FDB014844

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octahydro-6-isopropyl-2(1H)-naphthalenone

Description

Octahydro-6-isopropyl-2(1H)-naphthalenone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Octahydro-6-isopropyl-2(1H)-naphthalenone is a gardenia, grapefruit, and green tasting compound. Based on a literature review very few articles have been published on Octahydro-6-isopropyl-2(1H)-naphthalenone.

CAS Number

34131-98-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
6-Isopropyl-2(1H)-octahydronaphthalenone	HMDB
6-Isopropyl-2-decalone	HMDB
6-Isopropyl-3,4,4a,5,6,7,8,8a-octahydro-2(1H)-naphthalenone	HMDB
6-Isopropyldecalone	HMDB
Decatone	HMDB
octahydro-6-(1-Methylethyl)-2(1H)-naphthalenone	HMDB
octahydro-6-(1-Methylethyl)-2(1H)-naphthalenone, 9ci	HMDB
2(1H)-Naphthalenone, octahydro-6-(1-methylethyl)-	biospider
Octahydro-6-(1-methylethyl)-2(1H)-naphthalenone	HMDB
Octahydro-6-(1-methylethyl)-2(1H)-naphthalenone, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.4	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	1	ChemAxon
Refractivity	58.44 m³·mol⁻¹	ChemAxon
Polarizability	24.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H22O

IUPAC name

6-(propan-2-yl)-decahydronaphthalen-2-one

InChI Identifier

InChI=1S/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3

InChI Key

HEKJOMVJRYMUDB-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1CCC2CC(=O)CCC2C1

Average Molecular Weight

194.3132

Monoisotopic Molecular Weight

194.167065326

Classification

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Octahydro-6-isopropyl-2(1H)-naphthalenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zp3-3900000000-fff50be5b3c2bec416c1	Spectrum
Predicted GC-MS	Octahydro-6-isopropyl-2(1H)-naphthalenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Octahydro-6-isopropyl-2(1H)-naphthalenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-2bcd7ba47d544e574b22	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f72-2900000000-829c978f0bdd254448fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-8900000000-b11dd2a82d067ef48e30	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-689ce904bd214f4728b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-880f7c4b47a1acefc74c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-5900000000-ff2349fa0ead23c4442a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-7f8f7986e6a2e5861da2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3900000000-3d753a8c9595bb1e093e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9300000000-3d38204c139aedc54674	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-0900000000-d2bcfc02640023c416bb	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

105571

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

118134

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36026

CRC / DFC (Dictionary of Food Compounds) ID

JWR81-W:JWR81-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1025111

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
gardenia	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grapefruit	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vetiver	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.