Showing Compound Isobornyl formate (FDB017541)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:09 UTC

Update date

2018-05-28 19:42:17 UTC

Primary ID

FDB017541

Secondary Accession Numbers

FDB017537

Chemical Information

FooDB Name

Isobornyl formate

Description

Bornyl formate 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 significant number of articles have been published on Bornyl formate.

CAS Number

7492-41-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Bornyl formic acid	Generator
1,7,7-Trimethyl-formateendo-bicyclo(2.2.1)heptan-2-ol	HMDB
1,7,7-Trimethyl-formateendo-bicyclo[2.2.1]heptan-2-ol	HMDB
2-Camphanyl formate	HMDB
Borneol, formate	HMDB
Bornyl methanoate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl formate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl formate	HMDB
endo-2-Bornanyl formate	HMDB
Endoisobornylformate	HMDB
FEMA 2161	HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl formic acid	Generator
Isobornyl formic acid	Generator
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl formate, exo-	biospider
2-Bornyl formate, exo-	biospider
2-Camphanyl formate, exo-	biospider
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, formate, exo-	biospider
Endo-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl formate	HMDB
Endo-2-bornanyl formate	HMDB
exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl formate	biospider
FEMA 2162	db_source
Isoborneol, formate	biospider
Isobornyl formate	db_source
Isobornyl methanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.38	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-6.8	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	2	ChemAxon
Refractivity	49.98 m³·mol⁻¹	ChemAxon
Polarizability	20.62 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

C11H18O2

IUPAC name

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

InChI Identifier

InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3

InChI Key

RDWUNORUTVEHJF-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)C2CCC1(C)C(C2)OC=O

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.49%; H 9.95%; O 17.56%	DFC
Melting Point	Not Available
Boiling Point	Bp20 110°	DFC
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	d18 1	DFC
Refractive Index	n20D 1.4717	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Bornyl formate, non-derivatized, GC-MS Spectrum	splash10-000e-9200000000-d1791aee594f58514eee	Spectrum
GC-MS	Bornyl formate, non-derivatized, GC-MS Spectrum	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	Spectrum
GC-MS	Bornyl formate, non-derivatized, GC-MS Spectrum	splash10-000e-9200000000-d1791aee594f58514eee	Spectrum
GC-MS	Bornyl formate, non-derivatized, GC-MS Spectrum	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	Spectrum
Predicted GC-MS	Bornyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-2900000000-bd0e1fcd6db7ebef647c	Spectrum
Predicted GC-MS	Bornyl formate, 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	splash10-001i-0900000000-fc0a4d888bcd3a6b1d8e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0900000000-05a99c393b6e6b7ab1d6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-6900000000-461d2b1acc0cec38666d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-22cbf205b201aed0a8b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-2214f3822c8cc06807d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-8900000000-a587e24d34df1fc687a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-ad98d1b734fb725c5048	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9800000000-9a682381efcf03934a4d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-15f77932dccabe4af17f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0900000000-c0848552c370ab3cedd3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c1347b05a2ede1ff17f0	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

452382

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

518472

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38245

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:KYG82-T

EAFUS ID

1848

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

1200-67-5

GoodScent ID

rw1020911

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
green	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
earth	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
camphor	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical	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.