1.0
2010-04-08 22:14:51 UTC
2019-11-26 03:18:35 UTC
FDB020166
Ethyl levulinate
Flavouring ingredient
Ethyl 3-acetylpropionate
Ethyl 4-ketovalerate
Ethyl 4-oxopentanoate
Ethyl 4-oxovalerate
Ethyl acetylpropanoate
Ethyl ketovalerate
Ethyl laevulinate
Ethyl levulate
Ethyl levulinate
FEMA 2442
Levulinic acid, ethyl ester
Pentanoic acid, 4-oxo-, ethyl ester
C7H12O3
144.1684
144.07864425
ethyl 4-oxopentanoate
ethyl levulinate
539-88-8
CCOC(=O)CCC(C)=O
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
GMEONFUTDYJSNV-UHFFFAOYSA-N
belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
Gamma-keto acids and derivatives
Organic compounds
Organic acids and derivatives
Keto acids and derivatives
Gamma-keto acids and derivatives
Aliphatic acyclic compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Ketones
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty acyl
Gamma-keto acid
Hydrocarbon derivative
Ketone
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
0.38
logs
-0.80
solubility
2.27e+01 g/l
melting_point
< 25 oC
logp
0.43
pka_strongest_acidic
17.54
pka_strongest_basic
-6.8
iupac
ethyl 4-oxopentanoate
average_mass
144.1684
mono_mass
144.07864425
smiles
CCOC(=O)CCC(C)=O
formula
C7H12O3
inchi
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
inchikey
GMEONFUTDYJSNV-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
36.61
polarizability
15.4
rotatable_bond_count
5
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
3410
Specdb::CMs
29495
Specdb::CMs
29735
Specdb::CMs
29743
Specdb::CMs
102145
Specdb::CMs
102146
Specdb::CMs
102147
Specdb::CMs
134583
Specdb::CMs
142317
Specdb::MsIr
8962
Specdb::MsIr
8963
Specdb::NmrOneD
40362
Specdb::NmrOneD
40363
Specdb::NmrOneD
40364
Specdb::NmrOneD
40365
Specdb::NmrOneD
40366
Specdb::NmrOneD
40367
Specdb::NmrOneD
40368
Specdb::NmrOneD
40369
Specdb::NmrOneD
40370
Specdb::NmrOneD
40371
Specdb::NmrOneD
40372
Specdb::NmrOneD
40373
Specdb::NmrOneD
40374
Specdb::NmrOneD
40375
Specdb::NmrOneD
40376
Specdb::NmrOneD
40377
Specdb::NmrOneD
40378
Specdb::NmrOneD
40379
Specdb::NmrOneD
40380
Specdb::NmrOneD
40381
Specdb::MsMs
75642
Specdb::MsMs
75643
Specdb::MsMs
75644
Specdb::MsMs
135324
Specdb::MsMs
135325
Specdb::MsMs
135326
Specdb::MsMs
2839296
Specdb::MsMs
2839297
Specdb::MsMs
2839298
Specdb::MsMs
2870291
Specdb::MsMs
2870292
Specdb::MsMs
2870293
HMDB40433
#<Reference:0x0000555675b5fb00>
Blackberry
Type 1
specific
Rubus
Evergreen blackberry
Type 1
specific
Rubus laciniatus
berry
floral
fruity
green
pineapple
rhubarb
sweet