Showing Compound Bornyl butyrate (FDB017538)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:09 UTC

Update date

2015-07-20 23:39:29 UTC

Primary ID

FDB017538

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bornyl butyrate

Description

Bornyl butyrate 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 Bornyl butyrate.

CAS Number

13109-70-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl butyrate	HMDB
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate	biospider
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butanoic acid	Generator
Borneol, butyrate	HMDB
Bornyl butanoate	HMDB
Bornyl butyrate	db_source
Bornyl butyric acid	Generator
Bornyl ester OF N-butanoic acid	HMDB
Bornyl ester of n-butanoic acid	biospider
Butyric acid, 2-bornyl ester	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.35	ALOGPS
logP	3.58	ChemAxon
logS	-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	63.69 m³·mol⁻¹	ChemAxon
Polarizability	26.51 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

C14H24O2

IUPAC name

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

InChI Identifier

InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3

InChI Key

VIPNQHBVIDJXJE-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OC1CC2CCC1(C)C2(C)C

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp22 141-143°	DFC
Charge	Not Available
Density	d18 0.97	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.95%; H 10.78%; O 14.26%	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
GC-MS	Bornyl butyrate, non-derivatized, GC-MS Spectrum	splash10-006x-9400000000-55433f9b19266384724c	Spectrum
GC-MS	Bornyl butyrate, non-derivatized, GC-MS Spectrum	splash10-006y-9300000000-da808414063397acc563	Spectrum
GC-MS	Bornyl butyrate, non-derivatized, GC-MS Spectrum	splash10-006x-9400000000-55433f9b19266384724c	Spectrum
GC-MS	Bornyl butyrate, non-derivatized, GC-MS Spectrum	splash10-006y-9300000000-da808414063397acc563	Spectrum
Predicted GC-MS	Bornyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5910000000-3c3b593f3075f8e1b7b6	Spectrum
Predicted GC-MS	Bornyl butyrate, 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, Negative	splash10-00di-2590000000-60f4ffc8988e84ce7d88	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4930000000-1e6761193e446076e512	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ukl-3900000000-7ef58efbd20213198113	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-28f58c86652e3103459f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9300000000-e2971ae2e24e2dba6a04	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9120000000-662ef3b326c5ee0fe93a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4790000000-0406694c85bfa82db746	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05br-5910000000-05e78a5fcb09968b39bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ms6-9700000000-ba0dcc75908e6bd041ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06vi-0950000000-59a1a56bcf03d21a34ea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r7-9600000000-852d7ae03e983a7083c9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-49c7d0d3cfd0ebe7bf84	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

88370

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

97897

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38246

CRC / DFC (Dictionary of Food Compounds) ID

JPN73-E:KYG78-W

EAFUS ID

358

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

13109-70-1

GoodScent ID

rw1012621

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

Processing...

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
herb	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
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wood	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.