ContaminantDB: DELTA-DODECALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:53 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005497

Identification

Common Name

DELTA-DODECALACTONE

Class

Small Molecule

Description

xi-5-Dodecanolide is found in alcoholic beverages. xi-5-Dodecanolide is isolated from coconut oil, peach, raspberry, strawberry and other fruits, peppermint oil, cheeses, cooked meats and white wine.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+/-)-5-dodecanolide	HMDB
(+/-)-6-heptyltetrahydro-2H-pyran-2-one	HMDB
(+/-)-delta-heptyl-delta-valerolactone	HMDB
5-Dodecalactone	HMDB
5-Hydroxydodecanoic acid delta-lactone	HMDB
5-Hydroxydodecanoic acid lactone	HMDB
6-heptyltetrahydro-2H-Pyran-2-one	HMDB
delta-Dodecalactone	HMDB
delta-Dodecanolactone	HMDB
delta-Heptyl-delta-valerolactone	HMDB
Dodecan-5-olide	HMDB
Dodecanoic acid, 5-hydroxy-, delta-lactone	HMDB
Dodecanolide-1,5	HMDB
N-Heptyl-delta-valerolactone	HMDB
Δ-dodecalactone	Generator

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

713-95-1

IUPAC Name

6-heptyloxan-2-one

Traditional Name

delta-dodecalactone

SMILES

CCCCCCCC1CCCC(=O)O1

InChI Identifier

InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

InChI Key

QRPLZGZHJABGRS-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

Lactones (LMFA07040040 )

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	0.019 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.76	ChemAxon
logS	-4	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	6	ChemAxon
Refractivity	56.86 m³·mol⁻¹	ChemAxon
Polarizability	24.59 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-9000000000-6dde1f4e9eb6e77e2909	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006y-9000000000-6dde1f4e9eb6e77e2909	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gv-9300000000-81e2985e9c436226c577	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-03e9-0900000000-4a1c0c068526fdf84a51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03ka-3900000000-85aa811e6aabe9eb2fab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-edf9460e6f07bc10701b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-4a1c0c068526fdf84a51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03ka-3900000000-85aa811e6aabe9eb2fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-5faedf2b3da12ffb907d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-3900000000-30ec084bc09f83f3e01a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-19972997d12efa7d2d2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0900000000-19f313ff46494d79b1ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-3900000000-dc38a126e161e45a8bb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-7265f487c6f2a2594411	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-9300000000-09c5d1f0cecc8213d189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9100000000-136b583c75cfd1b47a70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-abfe093fcccf0157ec26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e1c4c7edfac216993e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-ad70e93c53aebe76e52a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-6900000000-eba8dee2f97ccb9a51ba	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

HMDB0037742

FooDB ID

FDB016873

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

12314

ChEBI ID

Not Available

PubChem Compound ID

12844

Kegg Compound ID

Not Available

YMDB ID

YMDB01580

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-DODECALACTONE (CHEM005497)

Structure for CHEM005497: DELTA-DODECALACTONE