1.0
2011-03-30 21:42:27 UTC
2015-07-21 06:56:05 UTC
FDB021780
Dioctyl hexanedioate
Food additive [Goodscents]
Dioctyl hexanedioate
C22H42O4
370.574
370.308309832
1,6-dioctyl hexanedioate
dioctyl adipate
123-79-5
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
NEHDRDVHPTWWFG-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
Dicarboxylic acids and derivatives
Fatty acid esters
Hydrocarbon derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Dicarboxylic acid or derivatives
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
7.34
logs
-6.63
solubility
8.62e-05 g/l
melting_point
Mp 9.5-9.8°
logp
6.99
pka_strongest_basic
-6.7
iupac
1,6-dioctyl hexanedioate
average_mass
370.574
mono_mass
370.308309832
smiles
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
formula
C22H42O4
inchi
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
inchikey
NEHDRDVHPTWWFG-UHFFFAOYSA-N
polar_surface_area
52.6
refractivity
106.83
polarizability
47.85
rotatable_bond_count
21
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
20562
Specdb::CMs
27399
Specdb::CMs
29653
Specdb::CMs
29797
Specdb::CMs
102255
Specdb::CMs
102256
Specdb::CMs
102257
Specdb::CMs
169190
Specdb::MsMs
100788
Specdb::MsMs
100789
Specdb::MsMs
100790
Specdb::MsMs
166230
Specdb::MsMs
166231
Specdb::MsMs
166232
Specdb::MsMs
2344586
Specdb::MsMs
2344587
Specdb::MsMs
2344588
Specdb::MsMs
2591104
Specdb::MsMs
2591105
Specdb::MsMs
2591106
HMDB41619
#<Reference:0x00005556760766e8>
fatty
mild