1.0
2010-04-08 22:05:46 UTC
2015-07-20 21:54:19 UTC
FDB003363
Ethyl 3-oxohexanoate
Flavouring agent
3-Keto-n-hexanoic acid ethyl ester
Ethyl α-butyrylacetate
Ethyl 3-oxohexanoate
Ethyl 3-oxohexanoic acid
Ethyl alpha -butyrylacetate
Ethyl alpha-butyrylacetate
Ethyl beta-ketohexanoate
Ethyl butyroacetate
Ethyl butyrylacetate
Ethyl butyrylacetic acid
ETHYL-3-oxohexanoATE
FEMA 3683
Hexanoic acid, 3-oxo-, ethyl ester
C8H14O3
158.195
158.094294314
ethyl 3-oxohexanoate
ethyl 3-oxohexanoate
3249-68-1
CCCC(=O)CC(=O)OCC
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
KQWWVLVLVYYYDT-UHFFFAOYSA-N
belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
Beta-keto acids and derivatives
Organic compounds
Organic acids and derivatives
Keto acids and derivatives
Beta-keto acids and derivatives
Aliphatic acyclic compounds
1,3-dicarbonyl compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Ketones
Monocarboxylic acids and derivatives
Organic oxides
1,3-dicarbonyl compound
Aliphatic acyclic compound
Beta-keto acid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Ketone
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
a small molecule
fatty acid ethyl ester
logp
1.22
logs
-1.38
solubility
6.61e+00 g/l
logp
1.65
pka_strongest_acidic
9.67
pka_strongest_basic
-7
iupac
ethyl 3-oxohexanoate
average_mass
158.195
mono_mass
158.094294314
smiles
CCCC(=O)CC(=O)OCC
formula
C8H14O3
inchi
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
inchikey
KQWWVLVLVYYYDT-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
41.28
polarizability
17.21
rotatable_bond_count
6
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
4330
Specdb::MsIr
4331
Specdb::CMs
21416
Specdb::CMs
135519
Specdb::CMs
143253
Specdb::NmrOneD
163389
Specdb::NmrOneD
163390
Specdb::NmrOneD
163391
Specdb::NmrOneD
163392
Specdb::NmrOneD
163393
Specdb::NmrOneD
163394
Specdb::NmrOneD
163395
Specdb::NmrOneD
163396
Specdb::NmrOneD
163397
Specdb::NmrOneD
163398
Specdb::NmrOneD
163399
Specdb::NmrOneD
163400
Specdb::NmrOneD
163401
Specdb::NmrOneD
163402
Specdb::NmrOneD
163403
Specdb::NmrOneD
163404
Specdb::NmrOneD
163405
Specdb::NmrOneD
163406
Specdb::NmrOneD
163407
Specdb::NmrOneD
163408
Specdb::MsMs
105975
Specdb::MsMs
105976
Specdb::MsMs
105977
Specdb::MsMs
172602
Specdb::MsMs
172603
Specdb::MsMs
172604
Specdb::MsMs
2788651
Specdb::MsMs
2788652
Specdb::MsMs
2788653
Specdb::MsMs
2920196
Specdb::MsMs
2920197
Specdb::MsMs
2920198
HMDB31307
#<Reference:0x0000555675f94810>
berry
fruity
green
mossy
sweaty
sweet