| Common Name |
3-Methyl-3-butenyl acetate
| Description |
3-Methyl-3-butenyl acetate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).3-Methyl-3-butenyl acetate belongs to the family of Hemiterpenes. These are terpenes containing only one isoprene unit (C5-terpene).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32391 (3-Methyl-3-butenyl acetate)
| Synonyms |
| Value |
Source |
3-Buten-1-ol, 3-methyl-, 1-acetateHMDB
3-Buten-1-ol, 3-methyl-, acetateHMDB
3-Methyl-3-buten- 1-yl acetateHMDB
3-Methyl-3-buten-1-ol, acetateHMDB
3-Methylbut-3-en-1-yl acetateHMDB
3-Methylbut-3-enyl acetateHMDB
Acetic acid, 3-methylbut-3-enyl esterHMDB
| Chemical Formlia |
C7H12O2
| Average Molecliar Weight |
128.169
| Monoisotopic Molecliar Weight |
128.083729628
| IUPAC Name |
3-methylbut-3-en-1-yl acetate
| Traditional Name |
3-methylbut-3-en-1-yl acetate
| CAS Registry Number |
5205-07-2
| SMILES |
CC(=C)CCOC(C)=O
| InChI Identifier |
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3
| InChI Key |
OCUAPVNNQFAQSM-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 |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Cytoplasm
Extracellliar
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 Solubility9.27 mg/mLALOGPS
logP1.86ALOGPS
logP1.19ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.61 m3·mol-1ChemAxon
Polarizability14.42 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 |
Cytoplasm
Extracellliar
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 |
FDB009819
| KNApSAcK ID |
Not Available
| Chemspider ID |
71214
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32391
| Metagene Link |
HMDB32391
| METLIN ID |
Not Available
| PubChem Compound |
78879
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Salmeterol
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 14563161
