| Common Name |
5-Methylhexyl acetate
| Description |
5-Methylhexyl acetate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).5-Methylhexyl acetate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32406 (5-Methylhexyl acetate)
| Synonyms |
| Value |
Source |
Acetic acid, C6-8-branched alkyl estersHMDB
| Chemical Formlia |
C9H18O2
| Average Molecliar Weight |
158.238
| Monoisotopic Molecliar Weight |
158.13067982
| IUPAC Name |
5-methylhexyl acetate
| Traditional Name |
5-methylhexyl acetate
| CAS Registry Number |
90438-79-2
| SMILES |
CC(C)CCCCOC(C)=O
| InChI Identifier |
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
| InChI Key |
OOYBITFWBADNKC-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Carboxylic acid derivatives
| Direct Parent |
Acetate salts
| Alternative Parents |
Carboxylic acid esters
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Acetate salt
Carboxylic acid ester
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 Solubility0.17 mg/mLALOGPS
logP3.31ALOGPS
logP2.42ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m3·mol-1ChemAxon
Polarizability19.4 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 |
FDB009841
| KNApSAcK ID |
Not Available
| Chemspider ID |
11220157
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32406
| Metagene Link |
HMDB32406
| METLIN ID |
Not Available
| PubChem Compound |
22182954
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: TPT-260 (Dihydrochloride)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Download (PDF) |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 20385363
