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Showing Compound 5(6)-Butyl-1,4-dioxan-2-one (FDB016142)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2018-05-29 01:24:54 UTC
Primary IDFDB016142
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5(6)-Butyl-1,4-dioxan-2-one
Description5(6)-Butyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 5(6)-Butyl-1,4-dioxan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 5(6)-Butyl-1,4-dioxan-2-one is a fruity tasting compound.
CAS Number65504-95-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP1.41ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.04 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H28O6
IUPAC name5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one
InChI IdentifierInChI=1S/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3
InChI KeySTMQLPKECANUQX-UHFFFAOYSA-N
Isomeric SMILESCCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1
Average Molecular Weight316.3899
Monoisotopic Molecular Weight316.188588628
Classification
Description Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-dioxanes
Alternative Parents
Substituents
  • Para-dioxane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

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Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37147
CRC / DFC (Dictionary of Food Compounds) IDKOO20-V:KOO20-V
EAFUS ID427
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007901
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
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Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference