1.0
2010-04-08 22:13:00 UTC
2015-07-20 23:37:21 UTC
FDB017293
2-Octenyl butyrate
Flavouring ingredient
(e)-2-Octenyl butanoate
(E)-Oct-2-enyl butyrate
2-Octen-1-yl butyrate, trans-
2-Octenyl butanoate, (E)-
2-Octenyl ester(e)-butanoic acid
Butanoic acid, 2-octenyl ester, (E)-
FEMA 3517
trans-2-Octen-1-yl butanoate
trans-2-Octen-1-yl butyrate
C12H22O2
198.3019
198.161979948
(2Z)-oct-2-en-1-yl butanoate
(2Z)-oct-2-en-1-yl butanoate
84642-60-4
CCCCC\C=C/COC(=O)CCC
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-
GPINUUWEKPNDBB-HJWRWDBZSA-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
Carbonyl compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
4.74
logs
-4.11
solubility
1.54e-02 g/l
logp
3.96
pka_strongest_basic
-7
iupac
(2Z)-oct-2-en-1-yl butanoate
average_mass
198.3019
mono_mass
198.161979948
smiles
CCCCC\C=C/COC(=O)CCC
formula
C12H22O2
inchi
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-
inchikey
GPINUUWEKPNDBB-HJWRWDBZSA-N
polar_surface_area
26.3
refractivity
59.88
polarizability
24.31
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
9291
Specdb::CMs
152806
Specdb::MsIr
7813
Specdb::MsIr
7814
Specdb::MsMs
286504
Specdb::MsMs
286505
Specdb::MsMs
286506
Specdb::MsMs
325093
Specdb::MsMs
325094
Specdb::MsMs
325095
Specdb::MsMs
2370956
Specdb::MsMs
2370957
Specdb::MsMs
2370958
Specdb::MsMs
2568601
Specdb::MsMs
2568602
Specdb::MsMs
2568603
HMDB38081
#<Reference:0x00005556756ad008>
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