1.0
2010-04-08 22:13:43 UTC
2018-05-29 01:36:39 UTC
FDB018441
Citronellyl hexanoate
It is used in food flavouring
Citronellyl caproate
Citronellyl hexanoate
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
Hexanoic acid, 3,7-dimethyl-6-octenyl ester
C16H30O2
254.4082
254.224580204
3,7-dimethyloct-6-en-1-yl hexanoate
3,7-dimethyloct-6-en-1-yl hexanoate
10580-25-3
CCCCCC(=O)OCCC(C)CCC=C(C)C
InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
KNYRCCKTQMBSFP-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
Acyclic monoterpenoids
Carbonyl compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Acyclic monoterpenoid
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monoterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
5.85
logs
-5.15
solubility
1.82e-03 g/l
logp
5.23
pka_strongest_basic
-7
iupac
3,7-dimethyloct-6-en-1-yl hexanoate
average_mass
254.4082
mono_mass
254.224580204
smiles
CCCCCC(=O)OCCC(C)CCC=C(C)C
formula
C16H30O2
inchi
InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
inchikey
KNYRCCKTQMBSFP-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
78.07
polarizability
32.33
rotatable_bond_count
11
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
24184
Specdb::CMs
28568
Specdb::CMs
101995
Specdb::CMs
135027
Specdb::CMs
142761
Specdb::MsMs
78453
Specdb::MsMs
78454
Specdb::MsMs
78455
Specdb::MsMs
138801
Specdb::MsMs
138802
Specdb::MsMs
138803
Specdb::MsMs
2684205
Specdb::MsMs
2684206
Specdb::MsMs
2684207
Specdb::MsMs
3024204
Specdb::MsMs
3024205
Specdb::MsMs
3024206
HMDB38958
#<Reference:0x0000555675802908>
fine
floral
fruity
rose