| Common Name |
Isopentenyl acetate
| Description |
Isopentenyl acetate is found in fats and oils. Isopentenyl acetate is a constituent of ylang-ylang oil.Isopentenyl acetate belongs to the family of Hemiterpenes. These are terpenes containing only one isoprene unit (C5-terpene).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29314 (Isopentenyl acetate)
| Synonyms |
| Value |
Source |
2-Buten-1-ol, 3-methyl-, 1-acetateHMDB
2-Buten-1-ol, 3-methyl-, acetateHMDB
3,3-Dimethyl allyl acetateHMDB
3,3-Dimethylallyl acetateHMDB
3-Methyl, but-2-enyl acetateHMDB
3-Methyl-2-buten-1-ol acetateHMDB
3-Methyl-2-buten-1-ol, acetateHMDB
3-Methyl-2-buten-1-yl acetateHMDB
3-Methyl-2-butenyl acetateHMDB
3-Methyl-but-2-en-1-yl acetateHMDB
Dimethylallyl acetateHMDB
Isopent-2-enyl acetateHMDB
Prenyl acetateHMDB
| Chemical Formlia |
C7H12O2
| Average Molecliar Weight |
128.169
| Monoisotopic Molecliar Weight |
128.083729628
| IUPAC Name |
3-methylbut-2-en-1-yl acetate
| Traditional Name |
3-methylbut-2-en-1-yl acetate
| CAS Registry Number |
1191-16-8
| SMILES |
CC(C)=CCOC(C)=O
| InChI Identifier |
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
| InChI Key |
XXIKYCPRDXIMQM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Carboxylic acid esters
| Alternative Parents |
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
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 |
Liquid
| 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 Solubility8.66 mg/mLALOGPS
logP1.8ALOGPS
logP1.28ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.53 m3·mol-1ChemAxon
Polarizability14.54 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 |
FDB000373
| KNApSAcK ID |
Not Available
| Chemspider ID |
13834
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29314
| Metagene Link |
HMDB29314
| METLIN ID |
Not Available
| PubChem Compound |
14489
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: PRIMA-1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1664762
