ContaminantDB: CYCLOHEXYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:59:43 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005248

Identification

Common Name

CYCLOHEXYL BUTYRATE

Class

Small Molecule

Description

Cyclohexyl butanoate is used in food flavourin

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

1551-44-6

IUPAC Name

cyclohexyl butanoate

Traditional Name

cyclohexyl butanoate

SMILES

CCCC(=O)OC1CCCCC1

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

Chemical Taxonomy

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

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	0.28 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	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)	splash10-008l-9000000000-d3da9d578d4b3ffd657f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-007x-9000000000-14210e7987483ed12284	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-008i-9000000000-b7e7f9b829c5922b3648	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-008l-9000000000-d3da9d578d4b3ffd657f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-007x-9000000000-14210e7987483ed12284	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-008i-9000000000-b7e7f9b829c5922b3648	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-008c-9100000000-c0e7bade1cfd4dd14b00	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	splash10-00di-6900000000-3b913848df0857420d2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-9300000000-4dfab225507f3e06e23b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-1ecc2ac1e5181b2becc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-6900000000-5b325ffc81704930d0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9200000000-0c8fc855eef68f61625e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-cb1a6cc7f8d42dd837d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-b3bb95e47d701f356c94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-9000000000-510f69010efa9aef7d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9000000000-cdf2a9a476daa4307475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-5c9442cf81d189de1adb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-abd458288d2de8b4ba69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-dc0222aba3835b8617f2	Spectrum