1.0
2010-04-08 22:13:09 UTC
2015-07-20 23:39:37 UTC
FDB017550
Geranyl acetoacetate
Flavouring ingredient
(e)-3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate
(E)-3,7-Dimethyl-2,6-octadienyl acetoacetate
3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate, trans-
3,7-Dimethyl-2,6-octadien-1-yl acetoacetate, trans-
3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate, (E)-
3,7-Dimethyl-2,6-octadienyl acetoacetate, (E)-
3,7-Dimethyl-2,6-octadienyl ester(e)-acetoacetic acid
Acetoacetic acid, 3,7-dimethyl-2,6-octadienyl ester
Acetoacetic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
FEMA 2510
Geranyl 3-oxobutanoate
Geranyl acetoacetate
Geranyl beta-ketobutyrate
trans-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate
trans-3,7-Dimethyl-2,6-octadien-1-yl acetoacetate
C14H22O3
238.3227
238.15689457
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
10032-00-5
CC(=O)CC(=O)OC\C=C(\C)CCC=C(C)C
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
RYILZWKGLGVPOC-WQLSENKSSA-N
belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Fatty alcohol esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty alcohol esters
Aliphatic acyclic compounds
1,3-dicarbonyl compounds
Acyclic monoterpenoids
Beta-keto acids and derivatives
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Ketones
Monocarboxylic acids and derivatives
Organic oxides
1,3-dicarbonyl compound
Acyclic monoterpenoid
Aliphatic acyclic compound
Beta-keto acid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Keto acid
Ketone
Monocarboxylic acid or derivatives
Monoterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
3.70
logs
-3.34
solubility
1.09e-01 g/l
logp
3.17
pka_strongest_acidic
10.39
pka_strongest_basic
-7
iupac
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
average_mass
238.3227
mono_mass
238.15689457
smiles
CC(=O)CC(=O)OC\C=C(\C)CCC=C(C)C
formula
C14H22O3
inchi
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
inchikey
RYILZWKGLGVPOC-WQLSENKSSA-N
polar_surface_area
43.37
refractivity
70.23
polarizability
27.25
rotatable_bond_count
8
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
15806
Specdb::CMs
161678
Specdb::MsMs
301024
Specdb::MsMs
301025
Specdb::MsMs
301026
Specdb::MsMs
343447
Specdb::MsMs
343448
Specdb::MsMs
343449
Specdb::MsMs
2386358
Specdb::MsMs
2386359
Specdb::MsMs
2386360
Specdb::MsMs
2578791
Specdb::MsMs
2578792
Specdb::MsMs
2578793
HMDB38256
#<Reference:0x0000555673b65d68>
apple skin
fermented
fruity
sweet
winey