ContaminantDB: GAMMA-HEXALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:22 UTC

Update Date

2016-11-09 01:09:38 UTC

Accession Number

CHEM005952

Identification

Common Name

GAMMA-HEXALACTONE

Class

Small Molecule

Description

A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethyl-4-butanolide	ChEBI
4-Hexanolide	ChEBI
4-Hydroxyhexanoic acid lactone	ChEBI
5-Ethyltetrahydro-2-furanone	ChEBI
6-Caprolactone	ChEBI
Dihydro-5-ethyl-2(3H)-furanone	ChEBI
gamma-Ethyl-N-butyrolactone	ChEBI
gamma-Ethylbutyrolactone	ChEBI
gamma-Hexanolactone	ChEBI
4-Hydroxyhexanoate lactone	Generator
g-Ethyl-N-butyrolactone	Generator
Γ-ethyl-N-butyrolactone	Generator
g-Ethylbutyrolactone	Generator
Γ-ethylbutyrolactone	Generator
g-Hexanolactone	Generator
Γ-hexanolactone	Generator
g-Caprolactone	Generator
Γ-caprolactone	Generator
4-Ethylbutanolide (gamma-hexalactone)	HMDB
4-Hydroxy-hexanoate	HMDB
4-Hydroxy-hexanoic acid	HMDB
4-Hydroxy-hexanoic acid gamma-lactone	HMDB
4-Hydroxy-hexanoic acid lactone	HMDB
4-Hydroxyhexanoate	HMDB
4-Hydroxyhexanoic acid	HMDB
5-Ethyldihydro-2(3H)-furanone	HMDB
5-Ethyldihydrofuran-2(3H)-one	HMDB
gamma-Ethyl-gamma-butyrolactone	HMDB
gamma-Hexalactone	HMDB
Hexa-4-olide	HMDB
Hexanolide-1,4	HMDB
Tonkalide	HMDB
Toukalide	HMDB

Chemical Formula

C₆H₁₀O₂

Average Molecular Mass

114.142 g/mol

Monoisotopic Mass

114.068 g/mol

CAS Registry Number

695-06-7

IUPAC Name

5-ethyloxolan-2-one

Traditional Name

gamma-hexalactone

SMILES

CCC1CCC(=O)O1

InChI Identifier

InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

InChI Key

JBFHTYHTHYHCDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

butan-4-olide (CHEBI:85235 )
Lactones (LMFA07040010 )

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	22.4 g/L	ALOGPS
logP	0.77	ALOGPS
logP	1.09	ChemAxon
logS	-0.71	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	1	ChemAxon
Refractivity	29.25 m³·mol⁻¹	ChemAxon
Polarizability	12.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-0570-9000000000-33d7bffec7b90b244b58	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0570-9000000000-44158ddc3fb5887db72f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-043fff98e80d69a0aef2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0570-9000000000-33d7bffec7b90b244b58	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0570-9000000000-44158ddc3fb5887db72f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-043fff98e80d69a0aef2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9000000000-cab1026e3eff252b355a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9400000000-8fc4e90e7c0513f35b2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-052f-9000000000-264ec24375d9874e27c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-775242b739802c329cee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (Unknown) , Positive	splash10-0570-9000000000-33d7bffec7b90b244b58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive	splash10-0570-9000000000-106225f6b2045cabc0f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-002r-9000000000-c2681c456564a462e5bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-262d2422966b80201c0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-23a8252127edf957f937	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-f6b5e0030b789716f778	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5900000000-6a7b9f7c95a7bbd6d545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9300000000-c2191b168940bbcbfcff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-9000000000-2ca0f454e2ac7dd3126f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-493fdb9ba4ad5c9105fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-9600000000-6600fa8b57b7c1f87013	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-414e486262314b7d9f34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-9500000000-d90d57e21b78e509a53d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9400000000-d4634fc480832e319c94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-ef10ab91c5fd551591e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9200000000-ed4da47d3cda0847caf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-f3b9cd693e882a088770	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-fb0fd013f40b60315617	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum