ChemFOnt: Showing chemical card for 4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone (CFc000017178)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:02 UTC

Chemfont ID

CFc000017178

Molecule Identification

Common Name

4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone

Definition

4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone is a flavouring agent for baked goods, candies and meat product

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-4-methyl-7-decenoate g-lactone	Generator
4-Hydroxy-4-methyl-7-decenoate gamma-lactone	Generator
4-Hydroxy-4-methyl-7-decenoate γ-lactone	Generator
4-Hydroxy-4-methyl-7-decenoic acid g-lactone	Generator
4-Hydroxy-4-methyl-7-decenoic acid γ-lactone	Generator
(e)-3-hexenyldihydro-5-Methylfuran-2(3H)-one	HMDB
(Z)-5-Hex-3-enyldihydro-5-methylfuran-2(3H)-one	HMDB
(Z)-dihydro-5-(3-Hexenyl)-5-methyl-2(3H)-furanone	HMDB
4-Hydroxy-4-methyl-7-cis-decenoic acid lactone	HMDB
4-Methyl-4-hydroxy-cis-7-decenoic acid lactone	HMDB
4-Methyl-cis-decene gamma-lactone	HMDB
5-(3-Hexenyl)dihydro-5-methyl-(Z)-2(3H)-furanone	HMDB
5-(3Z)-3-Hexen-1-yldihydro-5-methyl-2(3H)-furanone	HMDB
5-(3Z)-3-hexenyldihydro-5-Methyl-2(3H)-furanone	HMDB
dihydro-5-(3-Hexenyl)-5-methyl-(Z)-2(3H)-furanone	HMDB
FEMA 3937	HMDB
Lactone OF cis-jasmone	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one

Traditional Name

5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one

CAS Registry Number

70851-61-5

SMILES

CC\C=C\CCC1(C)CCC(=O)O1

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+

InChI Key

NIKDJTTZUYNCMM-SNAWJCMRSA-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

Membrane (HMDB: HMDB0036191)
Cell membrane (HMDB: HMDB0036191)

Source

Exogenous

Exogenous (HMDB: HMDB0036191)

Food

Food (HMDB: HMDB0036191)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036191)

Biological role

Nutrient (HMDB: HMDB0036191)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.49	ALOGPS
logP	2.79	ChemAxon
logS	-3.2	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	4	ChemAxon
Refractivity	53.41 m³·mol⁻¹	ChemAxon
Polarizability	21.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036191

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015045

KNApSAcK ID

Not Available

Chemspider ID

4941076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436439

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone (CFc000017178)

MOL for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

3D MOL for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

3D SDF for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

3D-SDF for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

PDB for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

3D PDB for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

SMILES for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

INCHI for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

Structure for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)

3D Structure for CFc000017178 (4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone)