ChemFOnt: Showing chemical card for 4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone (CFc000013489)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:53 UTC

Chemfont ID

CFc000013489

Molecule Identification

Common Name

4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone

Definition

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/]")

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 Weight

126.155

Monoisotopic Molecular Weight

126.068079562

IUPAC Name

5-ethenyl-5-methyloxolan-2-one

Traditional Name

5-ethenyl-5-methyloxolan-2-one

CAS Registry Number

1073-11-6

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

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032333)
Cytoplasm (HMDB: HMDB0032333)

Source

Exogenous

Exogenous (HMDB: HMDB0032333)

Endogenous

Endogenous (HMDB: HMDB0032333)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032333

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004423

KNApSAcK ID

Not Available

Chemspider ID

92625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102550

PDB ID

Not Available

ChEBI ID

52939

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone (CFc000013489)

MOL for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

3D MOL for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

3D SDF for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

3D-SDF for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

PDB for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

3D PDB for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

SMILES for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

INCHI for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

Structure for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)

3D Structure for CFc000013489 (4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone)