1.0
2010-04-08 22:14:44 UTC
2019-11-26 03:18:18 UTC
FDB020011
Butyl octadecanoate
Flavouring agent; defoaming agent used in processing beet sugar and yeast. Butyl octadecanoate is found in common grape.
Butyl octadecanoate
Butyl octadecylate
Butyl stearate
FEMA 2214
N-Butyl octadecanoate
N-Butyl stearate
Octadecanoic acid, butyl ester
Stearic acid, butyl ester
C22H44O2
340.5836
340.334130652
butyl octadecanoate
N-butyl stearate
123-95-5
CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
ULBTUVJTXULMLP-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
9.25
logs
-7.21
solubility
2.11e-05 g/l
melting_point
Mp 27.5°
logp
8.62
pka_strongest_basic
-7
iupac
butyl octadecanoate
average_mass
340.5836
mono_mass
340.334130652
smiles
CCCCCCCCCCCCCCCCCC(=O)OCCCC
formula
C22H44O2
inchi
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
inchikey
ULBTUVJTXULMLP-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
104.93
polarizability
46.95
rotatable_bond_count
20
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
13705
Specdb::CMs
27127
Specdb::CMs
27128
Specdb::CMs
27486
Specdb::CMs
102116
Specdb::CMs
102117
Specdb::CMs
102118
Specdb::CMs
134941
Specdb::CMs
142675
Specdb::MsMs
62304
Specdb::MsMs
62305
Specdb::MsMs
62306
Specdb::MsMs
118998
Specdb::MsMs
118999
Specdb::MsMs
119000
Specdb::MsMs
2334673
Specdb::MsMs
2334674
Specdb::MsMs
2334675
Specdb::MsMs
2628035
Specdb::MsMs
2628036
Specdb::MsMs
2628037
HMDB40290
#<Reference:0x0000555675b05d08>
Common grape
Type 1
specific
Vitis vinifera
29760
fatty
mild
oily