ContaminantDB: 4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:47 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006080

Identification

Common Name

4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE

Class

Small Molecule

Description

4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-4-methyl-5-hexenoate g lactone	Generator
4-Hydroxy-4-methyl-5-hexenoate gamma lactone	Generator
4-Hydroxy-4-methyl-5-hexenoate γ lactone	Generator
4-Hydroxy-4-methyl-5-hexenoic acid g lactone	Generator
4-Hydroxy-4-methyl-5-hexenoic acid γ lactone	Generator
4-Methyl-4-vinyl-1,4-butanolide	HMDB
4-Methyl-4-vinylbutyrolactone	HMDB
4-Methyl-5-hexen-4-olide	HMDB
5-Ethenyl-5-methyl-2(3H)-furanone	HMDB
5-Ethenyl-5-methyloxolan-2-one	HMDB
5-Ethenyldihydro-5-methyl-2(3H)-furanone	HMDB
5-Methyl-5-vinyldihydro-2(3H)-furanone	HMDB
Dihydro-5-methyl-5-vinyl-2(3H)-furanone	HMDB
Dihydro-5-methyl-5-vinylfuran-2(3H)-one	HMDB
Laquo gammaraquo -vinyl-laquo gammaraquo -valerolactone	HMDB
Lavander lactone	HMDB
Lavender lactone	HMDB

Chemical Formula

C₇H₁₀O₂

Average Molecular Mass

126.155 g/mol

Monoisotopic Mass

126.068 g/mol

CAS Registry Number

1073-11-6

IUPAC Name

5-ethenyl-5-methyloxolan-2-one

Traditional Name

5-ethenyl-5-methyloxolan-2-one

SMILES

CC1(CCC(=O)O1)C=C

InChI Identifier

InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3

InChI Key

QESPSAHXYXIGBG-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	9.66 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.22	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	-7.1	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	33.78 m³·mol⁻¹	ChemAxon
Polarizability	13.15 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)	splash10-0bvl-9200000000-288aefec213df99a77a2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvl-9200000000-288aefec213df99a77a2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdl-9000000000-55b8188b9d924876ed81	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	splash10-004i-2900000000-fa61e83a2322102e7fa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-9400000000-9f4df5bc0701e56a4441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9000000000-456d2a5525482b95dc80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3900000000-173ee627c0b4ffa9718f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9600000000-1e06bc9a5ae34c41f055	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-92debe2684efa4ba31fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9200000000-caa88bd7cedaf2124bc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-9000000000-6cb361c9af7839531572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9000000000-71460161a8d02092ce26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ar0-9300000000-f7141c758cf6863f1f63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a1fc0ad10dc676a37041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-471a27dbfa771562fb4b	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

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

HMDB0032333

FooDB ID

FDB004423

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

92625

ChEBI ID

52939

PubChem Compound ID

102550

Kegg Compound ID

Not Available

YMDB ID

YMDB16038

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE (CHEM006080)

Structure for CHEM006080: 4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE