ContaminantDB: DELTA-DECALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:01 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005275

Identification

Common Name

DELTA-DECALACTONE

Class

Small Molecule

Description

A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Decanolide	ChEBI
5-Hydroxydecanoic acid delta-lactone	ChEBI
6-Pentyltetrahydro-2H-pyran-2-one	ChEBI
6-Pentylvalerolactone	ChEBI
delta-Amylvalerolactone	ChEBI
5-Hydroxydecanoate delta-lactone	Generator
5-Hydroxydecanoate δ-lactone	Generator
5-Hydroxydecanoic acid δ-lactone	Generator
Δ-amylvalerolactone	Generator
Δ-decalactone	Generator
(+/-)-5-decanolide	HMDB
(+/-)-6-pentyltetrahydro-2H-pyran-2-one	HMDB
(+/-)-delta-pentyl-delta-valerolactone	HMDB
5-Amyl-5-hydroxypentanoic acid lactone	HMDB
5-Decalactone	HMDB
5-Decanolide (laquo deltaraquo -decalactone)	HMDB
5-Hydroxydecanoic acid lactone	HMDB
5-Hydroxydecanoic acid laquo deltaraquo -lactone	HMDB
5-Hydroxydecanoic lactone	HMDB
5-Pentyl-5-pentanolide	HMDB
Amyl-delta-valerolactone	HMDB
Amyl-laquo deltaraquo -valerolactone	HMDB
D-Decalactone	HMDB
Decan-5-olide	HMDB
Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactone	HMDB
Decanolide-1,5	HMDB
delta-Decanolactone	HMDB
delta-Pentyl-delta-valerolactone	HMDB
FEMA 2361	HMDB
laquo deltaraquo -Amylvalerolactone	HMDB
laquo deltaraquo -Decalactone	HMDB
laquo deltaraquo -Decanolactone	HMDB
laquo deltaraquo -Decanolide	HMDB
LT laquo deltaraquo GT -Decalactone	HMDB
tetrahydro-6-Pentyl-2H-pyran-2-one	HMDB
delta-Decalactone	ChEBI
5-Pentyl-δ-valerolactone	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

705-86-2

IUPAC Name

6-pentyloxan-2-one

Traditional Name

delta-decalactone

SMILES

CCCCCC1CCCC(=O)O1

InChI Identifier

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

InChI Key

GHBSPIPJMLAMEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
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

delta-lactone (CHEBI:87327 )
Lactones (LMFA07040028 )

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	0.2 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.87	ChemAxon
logS	-2.9	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	4	ChemAxon
Refractivity	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.37 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)	splash10-006y-9000000000-ac2a38db48be894bcefb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006y-9000000000-ac2a38db48be894bcefb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-9200000000-4283f9517b8326841e44	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	splash10-0udi-0900000000-3c39b7a149b7ba8485e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052s-3900000000-42c0e919e06f752d329b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052s-3900000000-8e0e2851665ab93bd758	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-3c39b7a149b7ba8485e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052s-3900000000-42c0e919e06f752d329b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-11bf82b4dc2d02619d9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9300000000-779e83454acaf855ef9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e0b8ff2526444a9e77ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0900000000-68ca694b3df625447e8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-4900000000-eee21863a417d6e9e7dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c81b070c315fcda68fd2	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-1900000000-9934ee91f9331ff1917d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9500000000-1747d0a806f5cceb5902	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9500000000-cb09dd4b56ab03241d2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9200000000-761645e1c27bffca7a20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-625675dc767cf1aaf752	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037116

FooDB ID

FDB016109

Phenol Explorer ID

Not Available

KNApSAcK ID

C00023985

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

YMDB01579

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

DELTA-DECALACTONE (CHEM005275)

Structure for CHEM005275: DELTA-DECALACTONE