1.0
2010-04-08 22:14:52 UTC
2015-07-21 06:43:34 UTC
FDB020199
Butyl acetoacetate
Flavouring agent
Acetoacetic acid, butyl ester
Butanoic acid, 3-oxo-, butyl ester
Butyl 3-ketobutanoate
Butyl 3-ketobutyrate
Butyl 3-oxobutanoate
Butyl 3-oxobutyrate
Butyl acetoacetate
Butylester kyseliny acetoctove
FEMA 2176
C8H14O3
158.195
158.094294314
butyl 3-oxobutanoate
butyl 3-oxobutanoate
591-60-6
CCCCOC(=O)CC(C)=O
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
REIYHFWZISXFKU-UHFFFAOYSA-N
Liquid
logp
1.12
logs
-1.61
solubility
3.88e+00 g/l
melting_point
-35.6 oC
logp
1.47
pka_strongest_acidic
9.93
pka_strongest_basic
-7
iupac
butyl 3-oxobutanoate
average_mass
158.195
mono_mass
158.094294314
smiles
CCCCOC(=O)CC(C)=O
formula
C8H14O3
inchi
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
inchikey
REIYHFWZISXFKU-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
41.18
polarizability
17.25
rotatable_bond_count
6
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
20213
Specdb::CMs
29385
Specdb::CMs
102149
Specdb::CMs
164909
Specdb::MsIr
8973
Specdb::MsIr
8974
Specdb::NmrOneD
40422
Specdb::NmrOneD
40423
Specdb::NmrOneD
40424
Specdb::NmrOneD
40425
Specdb::NmrOneD
40426
Specdb::NmrOneD
40427
Specdb::NmrOneD
40428
Specdb::NmrOneD
40429
Specdb::NmrOneD
40430
Specdb::NmrOneD
40431
Specdb::NmrOneD
40432
Specdb::NmrOneD
40433
Specdb::NmrOneD
40434
Specdb::NmrOneD
40435
Specdb::NmrOneD
40436
Specdb::NmrOneD
40437
Specdb::NmrOneD
40438
Specdb::NmrOneD
40439
Specdb::NmrOneD
40440
Specdb::NmrOneD
40441
Specdb::MsMs
49887
Specdb::MsMs
49888
Specdb::MsMs
49889
Specdb::MsMs
140961
Specdb::MsMs
140962
Specdb::MsMs
140963
Specdb::MsMs
2761294
Specdb::MsMs
2761295
Specdb::MsMs
2761296
Specdb::MsMs
2945247
Specdb::MsMs
2945248
Specdb::MsMs
2945249
HMDB40447
#<Reference:0x00005556745ebd50>
brandy
fermented
fruity
sweet