ContaminantDB: GAMMA-DECALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:02 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005276

Identification

Common Name

GAMMA-DECALACTONE

Class

Small Molecule

Description

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

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Decanolide	ChEBI
4-Hexyl-gamma-butyrolactone	ChEBI
4-Hydroxydecanoic acid gamma-lactone	ChEBI
5-Hexyldihydro-2(3H)-furanone	ChEBI
5-Hexyloxolan-2-one	ChEBI
5-Hexyltetrahydro-2-furanone	ChEBI
Decan-4-olide	ChEBI
gamma-Decanolactone	ChEBI
gamma-Hexyl-gamma-butyrolactone	ChEBI
gamma-N-Decalactone	ChEBI
gamma-N-Hexyl-gamma-butyrolactone	ChEBI
4-Hexyl-g-butyrolactone	Generator
4-Hexyl-γ-butyrolactone	Generator
4-Hydroxydecanoate g-lactone	Generator
4-Hydroxydecanoate gamma-lactone	Generator
4-Hydroxydecanoate γ-lactone	Generator
4-Hydroxydecanoic acid g-lactone	Generator
4-Hydroxydecanoic acid γ-lactone	Generator
g-Decanolactone	Generator
Γ-decanolactone	Generator
g-Hexyl-g-butyrolactone	Generator
Γ-hexyl-γ-butyrolactone	Generator
g-N-Decalactone	Generator
Γ-N-decalactone	Generator
g-N-Hexyl-g-butyrolactone	Generator
Γ-N-hexyl-γ-butyrolactone	Generator
4-Hexyl-4-butanolide	HMDB
gamma-Lactone decanoic acid	HMDB
gamma-Decalactone	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

706-14-9

IUPAC Name

5-hexyloxolan-2-one

Traditional Name

gamma-decalactone

SMILES

CCCCCCC1CCC(=O)O1

InChI Identifier

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

InChI Key

IFYYFLINQYPWGJ-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

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	0.13 g/L	ALOGPS
logP	3.52	ALOGPS
logP	2.87	ChemAxon
logS	-3.1	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	5	ChemAxon
Refractivity	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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)	splash10-000i-9000000000-4b166790a11e7c302d92	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-4b166790a11e7c302d92	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-9100000000-b00c7215590a3d9b2e9d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udr-0900000000-d70fbbe72766763b45e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052s-4900000000-0e9fb29ea39a5db8b46d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052s-4900000000-ca7c24e9577963b4e53e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0900000000-d70fbbe72766763b45e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052s-4900000000-0e9fb29ea39a5db8b46d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-290b1fa859383e242f93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9800000000-93589434f6ecccc40d35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d48426fb0e1a4c1a49a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-63a514b1d1c53dbcbd66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-2900000000-d4ee5269c414e9f521f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-9b6a92e807e7ae4e5fd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-175297cb580811c14bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-9db65c438d4cb8beba4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-9500000000-c1c23158375af766301b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9100000000-032097fa4e962fbd8056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-15c616405145e21bbc24	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-9100000000-5c41e313dc97eb12ddd5	Spectrum
1D NMR	13C 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