1.0
2010-04-08 22:14:25 UTC
2019-11-26 03:17:36 UTC
FDB019533
Furfuryl isovalerate
Flavouring ingredient. Constituent of coffee aroma. Furfuryl isovalerate is found in coffee and coffee products.
2-Furanylmethyl 3-methylbutanoate
2-Furanylmethyl isovalerate
3-Methylbutyric acid, 2-furanylmethyl ester
Butanoic acid, 3-methyl-, 2-furanmethyl ester
Butanoic acid, 3-methyl-, 2-furanylmethyl ester
FEMA 3283
Furfuryl 3-methylbutanoate
Furfuryl isovalerate
Isovaleric acid, furfuryl ester
C10H14O3
182.2164
182.094294314
furan-2-ylmethyl 3-methylbutanoate
furan-2-ylmethyl 3-methylbutanoate
13678-60-9
CC(C)CC(=O)OCC1=CC=CO1
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
FKGUIBCHHSHJNQ-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
2.60
logs
-2.63
solubility
4.23e-01 g/l
logp
2.14
pka_strongest_basic
-3.4
iupac
furan-2-ylmethyl 3-methylbutanoate
average_mass
182.2164
mono_mass
182.094294314
smiles
CC(C)CC(=O)OCC1=CC=CO1
formula
C10H14O3
inchi
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
inchikey
FKGUIBCHHSHJNQ-UHFFFAOYSA-N
polar_surface_area
39.44
refractivity
48.19
polarizability
19.64
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
11626
Specdb::CMs
28624
Specdb::CMs
102037
Specdb::CMs
165292
Specdb::MsIr
8396
Specdb::MsMs
55104
Specdb::MsMs
55105
Specdb::MsMs
55106
Specdb::MsMs
153660
Specdb::MsMs
153661
Specdb::MsMs
153662
Specdb::MsMs
2469999
Specdb::MsMs
2470000
Specdb::MsMs
2470001
Specdb::MsMs
2492528
Specdb::MsMs
2492529
Specdb::MsMs
2492530
HMDB39874
#<Reference:0x000055567452e098>
Arabica coffee
Type 1
specific
Coffea arabica
13443
Coffee and coffee products
Unknown
generic
Robusta coffee
Type 1
specific
Coffea canephora
49390
berry
fruity
grape
plum
ripe