Showing Compound Isobornyl isovalerate (FDB017543)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:09 UTC

Update date

2015-07-20 23:39:33 UTC

Primary ID

FDB017543

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isobornyl isovalerate

Description

Isobornyl isovalerate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Isobornyl isovalerate.

CAS Number

7779-73-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isobornyl isovaleric acid	Generator
3-Methyl-(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-butanoic acid	HMDB
3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterexo-butanoic acid	HMDB
FEMA 2166	HMDB
Gynoval	HMDB
Isobornyl 3-methylbutanoate	HMDB
Isovaleric acid, isobornyl ester (8ci)	HMDB
(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoic acid	Generator
Isobornyl isovalerate	MeSH
Butanoic acid, 3-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-	manual
Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-	manual
Isovaleric acid, isobornyl ester (8CI)	manual

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.86	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.24 m³·mol⁻¹	ChemAxon
Polarizability	28.43 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

C15H26O2

IUPAC name

(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate

InChI Identifier

InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m0/s1

InChI Key

MPYYVGIJHREDBO-SLEUVZQESA-N

Isomeric SMILES

CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

Classification

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

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.58%; H 10.99%; O 13.42%	DFC
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	Isobornyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-6910000000-70789f87cdef00f6d884	Spectrum
Predicted GC-MS	Isobornyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isobornyl isovalerate, 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	splash10-000i-4590000000-62c3d63ca1e872b836c6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9800000000-f6cafbad7276e075e013	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-ebe96c13c62dda3cf07b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2590000000-e6787d5f1bcf7d88c4f5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3920000000-53d460082506316314a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-3900000000-9123d30223134c0cdf46	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0940000000-0dc30a286d3964bbff51	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r6-9500000000-b602cf49632cab785a4a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9300000000-b6e935ce2050def81c89	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-52af4196d3adf1d49d46	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5920000000-3ba107e31d6b134b22ae	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01c0-9010000000-2dcd017f016aa720e15c	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777243

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

36690486

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38250

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:KYG84-V

EAFUS ID

1850

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

rw1012821

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
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
valerian	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
root	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine	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.