1.0
2011-09-26 22:55:17 UTC
2015-07-21 07:00:40 UTC
FDB029726
heptyl 2-methylbutyrate
Flavouring compound [Flavornet]
C12H24O2
200.322
200.177630013
heptyl 2-methylbutanoate
heptyl 2-methylbutanoate
50862-12-9
CCCCCCCOC(=O)C(C)CC
InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3
CSFWIAGTSVOEOD-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
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
4.66
logs
-4.08
solubility
1.66e-02 g/l
logp
4.27
pka_strongest_basic
-7.1
iupac
heptyl 2-methylbutanoate
average_mass
200.322
mono_mass
200.177630013
smiles
CCCCCCCOC(=O)C(C)CC
formula
C12H24O2
inchi
InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3
inchikey
CSFWIAGTSVOEOD-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
58.89
polarizability
25.6
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1244842
Specdb::MsMs
1244843
Specdb::MsMs
1244844
Specdb::MsMs
1360210
Specdb::MsMs
1360211
Specdb::MsMs
1360212
Specdb::MsMs
3607288
Specdb::MsMs
3607289
Specdb::MsMs
3607290
Specdb::MsMs
3607291
Specdb::MsMs
3607292
Specdb::MsMs
3607293
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