ContaminantDB: BORNYL VALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:47 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004866

Identification

Common Name

BORNYL VALERATE

Class

Small Molecule

Description

Bornyl valerate 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 valeric acid	Generator
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl pentanoate	HMDB
2-Bornyl esterendo-valeric acid	HMDB
2-Bornyl valerate	HMDB
alpha -Terpinyl ester OF N-pentanoic acid	HMDB
Bornyl ester OF N-pentanoic acid	HMDB
Bornyl pentanoate	HMDB
Bornyl valerianate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl pentanoate	HMDB
endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl valerate	HMDB
endo-2-Camphanyl valerate	HMDB
FEMA 2164	HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl pentanoic acid	Generator

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Mass

238.366 g/mol

Monoisotopic Mass

238.193 g/mol

CAS Registry Number

7549-41-9

IUPAC Name

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

Traditional Name

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

SMILES

CCCCC(=O)OC1CC2CCC1(C)C2(C)C

InChI Identifier

InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3

InChI Key

ILUAVCBOWYHFAI-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
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

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	0.0084 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.02	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	5	ChemAxon
Refractivity	68.29 m³·mol⁻¹	ChemAxon
Polarizability	28.85 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)	splash10-0a4u-9200000000-860b3b7bc0b14cb28ea4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4u-9200000000-860b3b7bc0b14cb28ea4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5910000000-a351fdbfb024cf88d501	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	splash10-000i-4790000000-22948784376a4e7e92d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-6910000000-211661518b898a26bfbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9600000000-7cedd74962899cf72cf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1590000000-ebb9b721c134c515db54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2920000000-19a195ff10597ef29dce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ukl-3900000000-ee480da26110359b9713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-c26a6bf13cc61d1a24bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4960000000-5872dec1caa815d1efe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9010000000-614f9947b94b8eff93f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0950000000-1a45e3da581f948a4885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btd-9600000000-44cd25a05500e11c55f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9200000000-e1492ccb70b2a9c9b873	Spectrum