1.0
2010-04-08 22:12:41 UTC
2015-07-20 23:33:30 UTC
FDB016860
Furfuryl octanoate
Flavouring ingredient
2-Furanylmethyl octanoate
2-Furfuryl octanoate
2-Furylmethyl octanoate
Alpha-furfuryl octanoate
FEMA 3396
Furfuryl caprylate
Furfuryl octanoate
Octanoic acid, 2-furanylmethyl ester
Octanoic acid, furfuryl ester
C13H20O3
224.2961
224.141244506
furan-2-ylmethyl octanoate
furan-2-ylmethyl octanoate
39252-03-4
CCCCCCCC(=O)OCC1=CC=CO1
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
JNIWCVWKECYDSV-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
4.31
logs
-3.84
solubility
3.23e-02 g/l
logp
3.63
pka_strongest_basic
-3.4
iupac
furan-2-ylmethyl octanoate
average_mass
224.2961
mono_mass
224.141244506
smiles
CCCCCCCC(=O)OCC1=CC=CO1
formula
C13H20O3
inchi
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
inchikey
JNIWCVWKECYDSV-UHFFFAOYSA-N
polar_surface_area
39.44
refractivity
62.05
polarizability
26.21
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
25422
Specdb::CMs
130426
Specdb::CMs
138160
Specdb::MsMs
91572
Specdb::MsMs
91573
Specdb::MsMs
91574
Specdb::MsMs
154989
Specdb::MsMs
154990
Specdb::MsMs
154991
Specdb::MsMs
2815636
Specdb::MsMs
2815637
Specdb::MsMs
2815638
Specdb::MsMs
2893583
Specdb::MsMs
2893584
Specdb::MsMs
2893585
HMDB37730
#<Reference:0x0000555670b1fca8>
fruity
metallic
peach
sweet
waxy