| Common Name |
Amyl 2-furoate
| Description |
Amyl 2-furoate is used in food flavouringAmyl 2-furoate belongs to the family of Furoic Acid Derivatives. These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29456 (Amyl 2-furoate)
| Synonyms |
| Value |
Source |
2-Furancarboxylic acid, pentyl esterHMDB
2-Furancarboxylic acid, pentyl ester (9ci)HMDB
2-Furoic acid, pentyl esterHMDB
Amyl furan-2-carboxylateHMDB
Amyl furoateHMDB
FEMA 2072HMDB
Furancarboxylic acid, pentyl esterHMDB
Pentyl 2-furancarboxylateHMDB
Pentyl 2-furoateHMDB
Pentyl furoateHMDB
| Chemical Formlia |
C10H14O3
| Average Molecliar Weight |
182.2164
| Monoisotopic Molecliar Weight |
182.094294314
| IUPAC Name |
pentyl furan-2-carboxylate
| Traditional Name |
pentyl furan-2-carboxylate
| CAS Registry Number |
4996-48-9
| SMILES |
CCCCCOC(=O)C1=CC=CO1
| InChI Identifier |
InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3
| InChI Key |
BGJZMKPSRLHMME-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as furoic acid derivatives. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Furans
| Sub Class |
Furoic acid derivatives
| Direct Parent |
Furoic acid derivatives
| Alternative Parents |
Heteroaromatic compounds
Carboxylic acid esters
Oxacyclic compounds
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Furoate
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic 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 Solubility0.15 mg/mLALOGPS
logP3.07ALOGPS
logP2.81ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.95 m3·mol-1ChemAxon
Polarizability20.3 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 |
FDB000577
| KNApSAcK ID |
Not Available
| Chemspider ID |
66632
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29456
| Metagene Link |
HMDB29456
| METLIN ID |
Not Available
| PubChem Compound |
74008
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Hederacoside C
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: 302726
