1.0
2010-04-08 22:10:09 UTC
2018-05-28 23:36:37 UTC
FDB012412
Octyl 2-methylpropanoate
It is used in food flavouring.
Acetyl 2-methylpropanoate
Caprylyl isobutyrate
FEMA 2808
Isobutyric acid, octyl ester
Isobutyric acid, octyl ester (6CI,7CI,8CI)
N-octyl isobutyrate
Octyl 2-methylpropanoate
Octyl isobutanoate
Octyl isobutyrate
Propanoic acid, 2-methyl-, acetyl ester
Propanoic acid, 2-methyl-, octyl ester
C12H24O2
200.3178
200.177630012
octyl 2-methylpropanoate
octyl 2-methylpropanoate
109-15-9
CCCCCCCCOC(=O)C(C)C
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
PQCYCHFQWMNQRJ-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
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Wax monoesters
logp
4.83
logs
-4.25
solubility
1.13e-02 g/l
logp
4.27
pka_strongest_basic
-7.1
iupac
octyl 2-methylpropanoate
average_mass
200.3178
mono_mass
200.177630012
smiles
CCCCCCCCOC(=O)C(C)C
formula
C12H24O2
inchi
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
inchikey
PQCYCHFQWMNQRJ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
58.89
polarizability
25.77
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
6422
Specdb::MsIr
6423
Specdb::CMs
19772
Specdb::CMs
133001
Specdb::CMs
140735
Specdb::MsMs
67545
Specdb::MsMs
67546
Specdb::MsMs
67547
Specdb::MsMs
125391
Specdb::MsMs
125392
Specdb::MsMs
125393
Specdb::MsMs
2773904
Specdb::MsMs
2773905
Specdb::MsMs
2773906
Specdb::MsMs
2904129
Specdb::MsMs
2904130
Specdb::MsMs
2904131
HMDB34137
#<Reference:0x0000555675f4acd8>
clean
creamy
fruity
green
oily
soapy
waxy