1.0
2010-04-08 22:12:41 UTC
2015-07-20 23:33:29 UTC
FDB016859
2-Furanylmethyl butanoate
Flavouring ingredient
2-Furanylmethyl butanoate
2-Furfuryl butyrate
2-Furfuryl n-butyrate
2-Furylmethyl butanoate
2-Furylmethyl butyrate
Butanoic acid, 2-furanylmethyl ester
Butyric acid, furfuryl ester
Furfuryl butanoate
Furfuryl butyrate
Furfuryl n-butyrate
C9H12O3
168.1898
168.07864425
furan-2-ylmethyl butanoate
furan-2-ylmethyl butanoate
623-21-2
CCCC(=O)OCC1=CC=CO1
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
IXISGRHWGVGCAK-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
2.40
logs
-1.93
solubility
1.99e+00 g/l
logp
1.85
pka_strongest_basic
-3.4
iupac
furan-2-ylmethyl butanoate
average_mass
168.1898
mono_mass
168.07864425
smiles
CCCC(=O)OCC1=CC=CO1
formula
C9H12O3
inchi
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
inchikey
IXISGRHWGVGCAK-UHFFFAOYSA-N
polar_surface_area
39.44
refractivity
43.64
polarizability
17.91
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7635
Specdb::MsIr
7636
Specdb::CMs
15685
Specdb::CMs
28297
Specdb::CMs
28897
Specdb::CMs
101896
Specdb::CMs
101897
Specdb::CMs
136643
Specdb::CMs
144377
Specdb::NmrOneD
22662
Specdb::NmrOneD
22663
Specdb::NmrOneD
22664
Specdb::NmrOneD
22665
Specdb::NmrOneD
22666
Specdb::NmrOneD
22667
Specdb::NmrOneD
22668
Specdb::NmrOneD
22669
Specdb::NmrOneD
22670
Specdb::NmrOneD
22671
Specdb::NmrOneD
22672
Specdb::NmrOneD
22673
Specdb::NmrOneD
22674
Specdb::NmrOneD
22675
Specdb::NmrOneD
22676
Specdb::NmrOneD
22677
Specdb::NmrOneD
22678
Specdb::NmrOneD
22679
Specdb::NmrOneD
22680
Specdb::NmrOneD
22681
Specdb::MsMs
78543
Specdb::MsMs
78544
Specdb::MsMs
78545
Specdb::MsMs
138912
Specdb::MsMs
138913
Specdb::MsMs
138914
Specdb::MsMs
2667982
Specdb::MsMs
2667983
Specdb::MsMs
2667984
Specdb::MsMs
3014333
Specdb::MsMs
3014334
Specdb::MsMs
3014335
HMDB37729
#<Reference:0x000055567360b070>
fruity
grape
green