Showing Compound Cyclohexyl butanoate (FDB012825)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:23 UTC

Update date

2018-05-28 23:39:30 UTC

Primary ID

FDB012825

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyclohexyl butanoate

Description

Cyclohexyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Cyclohexyl butanoate.

CAS Number

1551-44-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Cyclohexyl butanoic acid	Generator
Butanoic acid, cyclohexyl ester	HMDB
Butyric acid, cyclohexyl ester	HMDB
Cyclohexanol butanoate	HMDB
Cyclohexanyl butyrate	HMDB
Cyclohexyl butyrate	HMDB
Cyclohexyl N-butyrate	HMDB
Cyclohexyl-N-butyrate	HMDB
FEMA 2351	HMDB
N-Butyric acid cyclohexyl ester	HMDB
Cyclohexyl butanoate	db_source
Cyclohexyl n-butyrate	biospider
Cyclohexyl-n-butyrate	biospider
N-butyric acid cyclohexyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.87	ChemAxon
logS	-2.8	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	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.2 Å³	ChemAxon
Number of Rings	1	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

C10H18O2

IUPAC name

cyclohexyl butanoate

InChI Identifier

InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

InChI Key

VZHUBBUZNIULNM-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OC1CCCCC1

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Boiling Point	Bp 212°	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	d 0.95	DFC
Refractive Index	n25D 1.4423	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-008l-9000000000-d3da9d578d4b3ffd657f	Spectrum
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-007x-9000000000-14210e7987483ed12284	Spectrum
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-008i-9000000000-b7e7f9b829c5922b3648	Spectrum
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-008l-9000000000-d3da9d578d4b3ffd657f	Spectrum
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-007x-9000000000-14210e7987483ed12284	Spectrum
GC-MS	Cyclohexyl butanoate, non-derivatized, GC-MS Spectrum	splash10-008i-9000000000-b7e7f9b829c5922b3648	Spectrum
Predicted GC-MS	Cyclohexyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-008c-9100000000-c0e7bade1cfd4dd14b00	Spectrum
Predicted GC-MS	Cyclohexyl butanoate, 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	splash10-00di-6900000000-3b913848df0857420d2d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-9300000000-4dfab225507f3e06e23b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-1ecc2ac1e5181b2becc5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-6900000000-5b325ffc81704930d0e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9200000000-0c8fc855eef68f61625e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-cb1a6cc7f8d42dd837d6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-b3bb95e47d701f356c94	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-9000000000-510f69010efa9aef7d79	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9000000000-cdf2a9a476daa4307475	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-5c9442cf81d189de1adb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-abd458288d2de8b4ba69	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-dc0222aba3835b8617f2	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

213165

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

243783

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34427

CRC / DFC (Dictionary of Food Compounds) ID

CXZ69-U:HLY84-N

EAFUS ID

798

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

Not Available

GoodScent ID

rw1017411

SuperScent ID

243783

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
apple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.