1.0
2010-04-08 22:12:41 UTC
2015-07-20 23:33:33 UTC
FDB016864
Isobutyl 2-furanpropionate
Flavouring ingredient with a sweet dry, brandy flavour at low levels
FEMA 2198
Isobutyl 2-furanpropionate
C11H16O3
196.2429
196.109944378
2-methylpropyl 3-(furan-2-yl)propanoate
2-methylpropyl 3-(furan-2-yl)propanoate
105-01-1
CC(C)COC(=O)CCC1=CC=CO1
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
SVDPTFHRRNUNRS-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aromatic heteromonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Furans
Heteroaromatic compounds
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Oxacyclic compounds
Aromatic heteromonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Furan
Heteroaromatic compound
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
logp
2.87
logs
-3.13
solubility
1.47e-01 g/l
logp
2.35
pka_strongest_basic
-3.2
iupac
2-methylpropyl 3-(furan-2-yl)propanoate
average_mass
196.2429
mono_mass
196.109944378
smiles
CC(C)COC(=O)CCC1=CC=CO1
formula
C11H16O3
inchi
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
inchikey
SVDPTFHRRNUNRS-UHFFFAOYSA-N
polar_surface_area
39.44
refractivity
53.02
polarizability
22.04
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7643
Specdb::MsIr
7644
Specdb::MsMs
93348
Specdb::MsMs
93349
Specdb::MsMs
93350
Specdb::MsMs
157095
Specdb::MsMs
157096
Specdb::MsMs
157097
Specdb::MsMs
2392831
Specdb::MsMs
2392832
Specdb::MsMs
2392833
Specdb::MsMs
2570234
Specdb::MsMs
2570235
Specdb::MsMs
2570236
Specdb::CMs
19390
Specdb::CMs
28351
Specdb::CMs
101898
Specdb::CMs
165286
HMDB37734
#<Reference:0x00005556759fc6a0>
floral
fruity
pineapple
sweet
woody