1.0
2010-04-08 22:12:41 UTC
2015-07-20 23:33:26 UTC
FDB016855
Hexyl 2-furoate
Flavouring ingredient
2-Furancarboxylic acid, hexyl ester
FEMA 2571
Hexyl 2-furancarboxylate
Hexyl 2-furoate
Hexyl furoate
C11H16O3
196.2429
196.109944378
hexyl furan-2-carboxylate
hexyl furan-2-carboxylate
39251-86-0
CCCCCCOC(=O)C1=CC=CO1
InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
KMLFVAGUWNPADU-UHFFFAOYSA-N
belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
Furoic acid esters
Organic compounds
Organoheterocyclic compounds
Furans
Furoic acid and derivatives
Aromatic heteromonocyclic compounds
Carboxylic acid esters
Heteroaromatic compounds
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Organooxygen compounds
Oxacyclic compounds
Aromatic heteromonocyclic compound
Carboxylic acid derivative
Carboxylic acid ester
Furoic acid ester
Heteroaromatic compound
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Oxacycle
logp
3.53
logs
-3.42
solubility
7.40e-02 g/l
logp
3.25
pka_strongest_basic
-4.6
iupac
hexyl furan-2-carboxylate
average_mass
196.2429
mono_mass
196.109944378
smiles
CCCCCCOC(=O)C1=CC=CO1
formula
C11H16O3
inchi
InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
inchikey
KMLFVAGUWNPADU-UHFFFAOYSA-N
polar_surface_area
39.44
refractivity
53.55
polarizability
22.41
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24256
Specdb::CMs
29396
Specdb::CMs
101894
Specdb::CMs
169862
Specdb::MsIr
7629
Specdb::MsIr
7630
Specdb::MsMs
94389
Specdb::MsMs
94390
Specdb::MsMs
94391
Specdb::MsMs
158412
Specdb::MsMs
158413
Specdb::MsMs
158414
Specdb::MsMs
2451205
Specdb::MsMs
2451206
Specdb::MsMs
2451207
Specdb::MsMs
2487396
Specdb::MsMs
2487397
Specdb::MsMs
2487398
HMDB37725
#<Reference:0x0000555675ed24b8>
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