ContaminantDB: GAMMA-OCTALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:19:45 UTC

Update Date

2016-11-09 01:09:50 UTC

Accession Number

CHEM006950

Identification

Common Name

GAMMA-OCTALACTONE

Class

Small Molecule

Description

A gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Octanolide	ChEBI
5-Butyldihydro-2(3H)-furanone	ChEBI
5-Butyloxolan-2-one	ChEBI
8-oxo-5-Octanolide	ChEBI
Dihydro-5-butyl-2(3H)-furanone	ChEBI
gamma-Butyl-gamma-butyrolactone	ChEBI
gamma-Butylbutyrolactone	ChEBI
gamma-N-Butyl-gamma-butyrolactone	ChEBI
gamma-Octanoic lactone	ChEBI
Octan-4-olide	ChEBI
Octano-1,4-lactone	ChEBI
g-Butyl-g-butyrolactone	Generator
Γ-butyl-γ-butyrolactone	Generator
g-Butylbutyrolactone	Generator
Γ-butylbutyrolactone	Generator
g-N-Butyl-g-butyrolactone	Generator
Γ-N-butyl-γ-butyrolactone	Generator
g-Octanoic lactone	Generator
Γ-octanoic lactone	Generator
4-Butyl-g-butyrolactone	Generator
4-Butyl-γ-butyrolactone	Generator
4-Butyl-4-hydroxybutyric acid lactone	HMDB
4-Hydroxyoctanoic acid lactone	HMDB
5-Butyl-tetrahydro-furan-2-one	HMDB
5-Butyldihydrofuran-2(3H)-one	HMDB
5-butylhydro-2(3H)-Furanone	HMDB
5-butyltetrahydro-2-Furanone	HMDB
FEMA 2796	HMDB
gamma-Octalactone	HMDB
gamma-Octanolactone	HMDB
Octanoic acid, gamma lactone	HMDB
Octanolide-1,4	HMDB
g-Octanolide	Generator
Γ-octanolide	Generator
(R)-4-Octanolide	MeSH

Chemical Formula

C₈H₁₄O₂

Average Molecular Mass

142.196 g/mol

Monoisotopic Mass

142.099 g/mol

CAS Registry Number

104-50-7

IUPAC Name

5-butyloxolan-2-one

Traditional Name

5-butyloxolan-2-one

SMILES

CCCCC1CCC(=O)O1

InChI Identifier

InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3

InChI Key

IPBFYZQJXZJBFQ-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

Lactones (LMFA07040016 )

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	1.96 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.98	ChemAxon
logS	-1.9	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	3	ChemAxon
Refractivity	38.45 m³·mol⁻¹	ChemAxon
Polarizability	16.25 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)	splash10-000i-9000000000-b38e079f829f45a525dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-b38e079f829f45a525dd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9100000000-1ba786a1eb6b754fd600	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	splash10-0006-4900000000-8714044bd4ab585a2f69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-9200000000-1001b4cf846542fcb2e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a476386c50ad13ec24a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3900000000-d0af9ad440391bb2c058	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9700000000-5dbe2305cdbd99c63dbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-247831545f03580fc9cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-5720fb1a64f78a262794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-65c7450bb61b4b3696f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-24ceeecd97274ff6ec49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9300000000-6bd6c22f833b03943fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05po-9000000000-d22b0d5f17d4f20fe77b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ee08758371db084712ce	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