| Common Name |
Methyl hexyl ether
| Description |
Methyl hexyl ether is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl hexyl ether belongs to the family of Dialkyl Ethers. These are organic compounds containing the dialkyl ether functional group, with the formlia ROR, where R and R are alkyl groups.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32407 (Methyl hexyl ether)
| Synonyms |
| Value |
Source |
1-Methoxy-hexaneHMDB
1-MethoxyhexaneHMDB
Ether, hexyl methylHMDB
Hexyl methyl etherHMDB
Methyl-N-hexyl etherHMDB
| Chemical Formlia |
C7H16O
| Average Molecliar Weight |
116.2013
| Monoisotopic Molecliar Weight |
116.120115134
| IUPAC Name |
1-methoxyhexane
| Traditional Name |
hexane, 1-methoxy-
| CAS Registry Number |
4747-07-3
| SMILES |
CCCCCCOC
| InChI Identifier |
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
| InChI Key |
ICBJCVRQDSQPGI-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formlia ROR, where R and R are alkyl groups.
| Kingdom |
Organic compounds
| Super Class |
Organooxygen compounds
| Class |
Ethers
| Sub Class |
Dialkyl ethers
| Direct Parent |
Dialkyl ethers
| Alternative Parents |
Hydrocarbon derivatives
| Substituents |
Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic 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 Solubility0.81 mg/mLALOGPS
logP2.76ALOGPS
logP2.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.09 m3·mol-1ChemAxon
Polarizability15.42 Å3ChemAxon
Number of Rings0ChemAxon
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 |
FDB009842
| KNApSAcK ID |
Not Available
| Chemspider ID |
70849
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32407
| Metagene Link |
HMDB32407
| METLIN ID |
Not Available
| PubChem Compound |
78484
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Eribulin (mesylate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 17432820
