1.0
2010-04-08 22:11:38 UTC
2015-07-20 23:14:47 UTC
FDB015088
Acetoin butyrate
Flavouring ingredient
1-Methyl-2-oxopropyl butanoate
1-Methyl-2-oxopropyl butyrate
2-Ketobutan-3-yl butanoate
Acetoin butanoate
Acetoyl butyrate
Butan-3-one-2-yl butanoate
Butanoic acid, 1-methyl-2-oxopropyl ester
FEMA 3332
C8H14O3
158.195
158.094294314
3-oxobutan-2-yl butanoate
3-oxobutan-2-yl butanoate
84642-61-5
CCCC(=O)OC(C)C(C)=O
InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
LJDWJXUIGKSETE-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic acyclic compounds
Alpha-acyloxy ketones
Carboxylic acid esters
Hydrocarbon derivatives
Ketones
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Alpha-acyloxy ketone
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Ketone
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
1.09
logs
-1.34
solubility
7.18e+00 g/l
logp
1.44
pka_strongest_acidic
17.63
pka_strongest_basic
-7
iupac
3-oxobutan-2-yl butanoate
average_mass
158.195
mono_mass
158.094294314
smiles
CCCC(=O)OC(C)C(C)=O
formula
C8H14O3
inchi
InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
inchikey
LJDWJXUIGKSETE-UHFFFAOYSA-N
polar_surface_area
43.37
refractivity
40.77
polarizability
17.06
rotatable_bond_count
5
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7222
Specdb::MsIr
7223
Specdb::CMs
11949
Specdb::CMs
130859
Specdb::CMs
138593
Specdb::NmrOneD
134398
Specdb::NmrOneD
134399
Specdb::NmrOneD
134400
Specdb::NmrOneD
134401
Specdb::NmrOneD
134402
Specdb::NmrOneD
134403
Specdb::NmrOneD
134404
Specdb::NmrOneD
134405
Specdb::NmrOneD
134406
Specdb::NmrOneD
134407
Specdb::NmrOneD
134408
Specdb::NmrOneD
134409
Specdb::NmrOneD
134410
Specdb::NmrOneD
134411
Specdb::NmrOneD
134412
Specdb::NmrOneD
134413
Specdb::NmrOneD
134414
Specdb::NmrOneD
134415
Specdb::NmrOneD
134416
Specdb::NmrOneD
134417
Specdb::MsMs
94917
Specdb::MsMs
94918
Specdb::MsMs
94919
Specdb::MsMs
159057
Specdb::MsMs
159058
Specdb::MsMs
159059
Specdb::MsMs
2837490
Specdb::MsMs
2837491
Specdb::MsMs
2837492
Specdb::MsMs
2868504
Specdb::MsMs
2868505
Specdb::MsMs
2868506
HMDB36230
#<Reference:0x0000555674100fe8>
acetic
berry
butter
cheese
creamy
dried berry
fruity