ChemFOnt: Showing chemical card for (trans)-3-methyloctanoic acid-gamma-lactone (CFc000283397)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:37 UTC

Chemfont ID

CFc000283397

Molecule Identification

Common Name

(trans)-3-methyloctanoic acid-gamma-lactone

Definition

Flavouring compound [Flavornet]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(trans)-3-Methyloctanoate-g-lactone	Generator
(trans)-3-Methyloctanoate-gamma-lactone	Generator
(trans)-3-Methyloctanoate-γ-lactone	Generator
(trans)-3-Methyloctanoic acid-g-lactone	Generator
(trans)-3-Methyloctanoic acid-γ-lactone	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.225

Monoisotopic Molecular Weight

156.115029755

IUPAC Name

(4S,5R)-5-butyl-4-methyloxolan-2-one

Traditional Name

trans-3-methyl-4-octanolide

CAS Registry Number

39638-67-0

SMILES

CCCC[C@H]1OC(=O)C[C@@H]1C

InChI Identifier

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1

InChI Key

WNVCMFHPRIBNCW-JGVFFNPUSA-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

Exogenous (HMDB: HMDB0303881)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	2.34	ChemAxon
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	3	ChemAxon
Refractivity	42.92 m³·mol⁻¹	ChemAxon
Polarizability	18.11 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

HMDB0303881

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029720

KNApSAcK ID

Not Available

Chemspider ID

9259269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11084123

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (trans)-3-methyloctanoic acid-gamma-lactone (CFc000283397)

MOL for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

3D MOL for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

3D SDF for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

3D-SDF for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

PDB for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

3D PDB for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

SMILES for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

INCHI for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

Structure for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)

3D Structure for CFc000283397 ((trans)-3-methyloctanoic acid-gamma-lactone)