1.0
2010-04-08 22:12:25 UTC
2015-07-20 23:29:44 UTC
FDB016405
3-Methylbutyl dodecanoate
Flavouring ingredient
3-Methylbutyl dodecanoate
Dodecanoic acid, 3-methylbutyl ester
FEMA 2077
Iso-amyl n-dodecanoate
Isoamyl dodecanoate
Isoamyl laurate
Isopentyl dodecanoate
Isopentyl dodecylate
Isopentyl laurate
Lauric acid, isopentyl ester
Lauric acid, isopentyl ester (8CI)
C17H34O2
270.4507
270.255880332
3-methylbutyl dodecanoate
3-methylbutyl dodecanoate
6309-51-9
CCCCCCCCCCCC(=O)OCCC(C)C
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
FVKRIDSRWFEQME-UHFFFAOYSA-N
logp
6.71
logs
-6.36
solubility
1.18e-04 g/l
logp
6.24
pka_strongest_basic
-7
iupac
3-methylbutyl dodecanoate
average_mass
270.4507
mono_mass
270.255880332
smiles
CCCCCCCCCCCC(=O)OCCC(C)C
formula
C17H34O2
inchi
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
inchikey
FVKRIDSRWFEQME-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
81.87
polarizability
36.04
rotatable_bond_count
14
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
15448
Specdb::CMs
28636
Specdb::CMs
29757
Specdb::CMs
29763
Specdb::CMs
101872
Specdb::CMs
101873
Specdb::CMs
101874
Specdb::CMs
162369
Specdb::MsMs
83175
Specdb::MsMs
83176
Specdb::MsMs
83177
Specdb::MsMs
144711
Specdb::MsMs
144712
Specdb::MsMs
144713
Specdb::MsMs
2836404
Specdb::MsMs
2836405
Specdb::MsMs
2836406
Specdb::MsMs
2872334
Specdb::MsMs
2872335
Specdb::MsMs
2872336
HMDB37372
#<Reference:0x00005556758052e8>
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