1.0
2010-04-08 22:11:38 UTC
2015-07-20 23:14:38 UTC
FDB015077
Octyl 2-methylbutyrate
Flavouring ingredient
Butanoic acid, 2-methyl-, octyl ester
Butyric acid, 2-methyl-, octyl ester
FEMA 3604
n-Octyl 2-methyl butyrate
n-octyl 2-methylbutanoate
Octyl 2-methyl butyrate
Octyl 2-methylbutanoate
Octyl 2-methylbutyrate
C13H26O2
214.3443
214.193280076
octyl 2-methylbutanoate
octyl 2-methylbutanoate
29811-50-5
CCCCCCCCOC(=O)C(C)CC
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
BCOJVEMHTBSAOE-UHFFFAOYSA-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
Wax monoesters
logp
5.18
logs
-4.72
solubility
4.10e-03 g/l
logp
4.71
pka_strongest_basic
-7.1
iupac
octyl 2-methylbutanoate
average_mass
214.3443
mono_mass
214.193280076
smiles
CCCCCCCCOC(=O)C(C)CC
formula
C13H26O2
inchi
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
inchikey
BCOJVEMHTBSAOE-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
63.49
polarizability
27.64
rotatable_bond_count
10
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
16565
Specdb::CMs
28634
Specdb::CMs
101803
Specdb::CMs
164787
Specdb::MsMs
61626
Specdb::MsMs
61627
Specdb::MsMs
61628
Specdb::MsMs
118191
Specdb::MsMs
118192
Specdb::MsMs
118193
Specdb::MsMs
3050213
Specdb::MsMs
3050214
Specdb::MsMs
3050215
Specdb::MsMs
3119824
Specdb::MsMs
3119825
Specdb::MsMs
3119826
HMDB36219
#<Reference:0x0000555676315b10>
fruity
green
musty
waxy