| Common Name |
6-Methyl-5-hepten-2-one propyleneglycol acetal
| Description |
6-Methyl-5-hepten-2-one propyleneglycol acetal is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).6-Methyl-5-hepten-2-one propyleneglycol acetal belongs to the family of 1,3-Dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)
| Synonyms |
| Value |
Source |
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxolaneHMDB
| Chemical Formlia |
C11H20O2
| Average Molecliar Weight |
184.2753
| Monoisotopic Molecliar Weight |
184.146329884
| IUPAC Name |
2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
| Traditional Name |
2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
| CAS Registry Number |
68258-95-7
| SMILES |
CC1COC(C)(CCC=C(C)C)O1
| InChI Identifier |
InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3
| InChI Key |
WBZMYLUNPPFHTA-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Dioxolanes
| Sub Class |
1,3-dioxolanes
| Direct Parent |
1,3-dioxolanes
| Alternative Parents |
Oxacyclic compounds
Acetals
Hydrocarbon derivatives
| Substituents |
Meta-dioxolane
Oxacycle
Acetal
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.84 mg/mLALOGPS
logP2.8ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.85 m3·mol-1ChemAxon
Polarizability21.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB009839
| KNApSAcK ID |
Not Available
| Chemspider ID |
98237
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32404
| Metagene Link |
HMDB32404
| METLIN ID |
Not Available
| PubChem Compound |
109257
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: LGK974
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 27014922
