ContaminantDB: BORNYL FORMATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:46 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004864

Identification

Common Name

BORNYL FORMATE

Class

Small Molecule

Description

Isobornyl formate is a flavouring agent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Mass

182.259 g/mol

Monoisotopic Mass

182.131 g/mol

CAS Registry Number

7492-41-3

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

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	0.16 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	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000e-9200000000-d1791aee594f58514eee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000e-9200000000-d1791aee594f58514eee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000g-9200000000-3baa4e7ab69aa5ef4391	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-bd0e1fcd6db7ebef647c	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	splash10-001i-0900000000-fc0a4d888bcd3a6b1d8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0900000000-05a99c393b6e6b7ab1d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-6900000000-461d2b1acc0cec38666d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-22cbf205b201aed0a8b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-2214f3822c8cc06807d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-8900000000-a587e24d34df1fc687a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-ad98d1b734fb725c5048	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9800000000-9a682381efcf03934a4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-15f77932dccabe4af17f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0900000000-c0848552c370ab3cedd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c1347b05a2ede1ff17f0	Spectrum