Showing Compound Isobornyl propionate (FDB017542)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:09 UTC

Update date

2015-07-20 23:39:32 UTC

Primary ID

FDB017542

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isobornyl propionate

Description

Isobornyl propionate 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 propionate.

CAS Number

2756-56-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate, exo-	biospider
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl propionate	HMDB
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate	biospider
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propanoic acid	Generator
1-Aminocyclohexanecarboxylic acid	HMDB
1-aminocyclohexanecarboxylic Acid	biospider
2-Bornyl propionate, exo-	biospider
2-Camphanyl propionate, exo-	biospider
exo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl propionate	HMDB
exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate	biospider

Showing 1 to 10 of 27 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.13	ChemAxon
logS	-3.7	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	3	ChemAxon
Refractivity	59.09 m³·mol⁻¹	ChemAxon
Polarizability	24.69 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

C13H22O2

IUPAC name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

InChI Identifier

InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

InChI Key

FAFMZORPAAGQFV-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC1CC2CCC1(C)C2(C)C

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

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
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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 245°	DFC
Charge	Not Available
Density	d15.5 0.98	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.24%; H 10.54%; O 15.21%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a6v-9200000000-3eff12a231110e1251a3	2014-09-20	View Spectrum
GC-MS	Isobornyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9300000000-89def25b097fd073ece5	Spectrum
GC-MS	Isobornyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4m-9300000000-89def25b097fd073ece5	Spectrum
Predicted GC-MS	Isobornyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-1c56f9471ea28e665edc	Spectrum
Predicted GC-MS	Isobornyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isobornyl propionate, 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	splash10-08fr-5890000000-df206a1a5091ed50c5e1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-4900000000-fe806e183aec1fffa8ed	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abi-9700000000-ed9c2b7e5da056f4110e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1590000000-0527bd368a1e0edfa074	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-3920000000-5d5a3e6992ca418983df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kmr-3900000000-6bc0fc3fe96beddd309f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0930000000-800e8bfa4da4d9d622dd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9800000000-ace5607b1c58db80c528	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9500000000-721d226b035547b55269	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-2930000000-db6fd98b544141c40ff4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-0deafb316036995986f6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-ab17e8d7feb21aa936ea	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

80593

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

89306

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38249

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:KYG83-U

EAFUS ID

1852

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

2756-56-1

GoodScent ID

rw1021491

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

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
camphor	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
lavender	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.
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
turpentine	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.