1.0
2010-04-08 22:11:38 UTC
2019-11-26 03:11:10 UTC
FDB015086
2-Methylpropyl hexanoate
It is used in imitation pineapple flavouring. 2-Methylpropyl hexanoate is found in pepper (spice).
2-Methyl-1-propyl caproate
2-Methylpropyl hexanoate
FEMA 2202
Hexanoic acid, 2-methylpropyl ester
Hexanoic acid, isobutyl ester
Iso-butyl n-hexanoate
Isobutyl caproate
Isobutyl hexanoate
N-caproic acid isobutyl ester
C10H20O2
172.2646
172.146329884
2-methylpropyl hexanoate
2-methylpropyl hexanoate
105-79-3
CCCCCC(=O)OCC(C)C
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
UXUPPWPIGVTVQI-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
fatty acid ester
logp
3.65
logs
-3.01
solubility
1.69e-01 g/l
logp
3.2
pka_strongest_basic
-7
iupac
2-methylpropyl hexanoate
average_mass
172.2646
mono_mass
172.146329884
smiles
CCCCCC(=O)OCC(C)C
formula
C10H20O2
inchi
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
inchikey
UXUPPWPIGVTVQI-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
49.59
polarizability
21.17
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7218
Specdb::MsIr
7219
Specdb::CMs
2642
Specdb::CMs
27886
Specdb::CMs
28564
Specdb::CMs
101810
Specdb::CMs
101811
Specdb::CMs
158141
Specdb::MsMs
11465
Specdb::MsMs
11466
Specdb::MsMs
11467
Specdb::MsMs
18137
Specdb::MsMs
18138
Specdb::MsMs
18139
Specdb::MsMs
2385710
Specdb::MsMs
2385711
Specdb::MsMs
2385712
Specdb::MsMs
2576598
Specdb::MsMs
2576599
Specdb::MsMs
2576600
HMDB36228
#<Reference:0x0000555674dcf8a0>
Asian pear
Type 1
specific
Pyrus pyrifolia
3767
Pepper (Spice)
Type 1
specific
Piper nigrum
13216
fruity
green
peach
pineapple
sweet
tropical