1.0
2010-04-08 22:12:19 UTC
2019-11-26 03:12:55 UTC
FDB016235
Citronellyl isobutyrate
Constituent of Ceylon citronella oil. Flavouring ingredient. Citronellyl isobutyrate is found in herbs and spices.
3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate
3,7-Dimethyl-6-octen-1-yl isobutyrate
3,7-Dimethyl-6-octenyl 2-methylpropanoate
3,7-Dimethyl-6-octenyl isobutyrate
3,7-Dimethyl-6-octenyl methylpropionate
3,7-Dimethyloct-6-enyl isobutyrate
Citronellyl 2-methylpropanoate
Citronellyl isobutanoate
Citronellyl isobutyrate
FEMA 2313
Isobutyric acid, 3,7-dimethyl-6-octenyl ester
Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI)
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester
C14H26O2
226.355
226.193280076
3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
97-89-2
CC(CCOC(=O)C(C)C)CCC=C(C)C
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
ZGPPERKMXSGYRK-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
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Acyclic monoterpenoid
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monoterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
4.86
logs
-4.07
solubility
1.94e-02 g/l
logp
4.44
pka_strongest_basic
-7.1
iupac
3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
average_mass
226.355
mono_mass
226.193280076
smiles
CC(CCOC(=O)C(C)C)CCC=C(C)C
formula
C14H26O2
inchi
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
inchikey
ZGPPERKMXSGYRK-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
68.84
polarizability
28.35
rotatable_bond_count
8
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
14467
Specdb::CMs
28676
Specdb::CMs
101865
Specdb::CMs
152205
Specdb::MsMs
54948
Specdb::MsMs
54949
Specdb::MsMs
54950
Specdb::MsMs
172377
Specdb::MsMs
172378
Specdb::MsMs
172379
Specdb::MsMs
2795225
Specdb::MsMs
2795226
Specdb::MsMs
2795227
Specdb::MsMs
2886464
Specdb::MsMs
2886465
Specdb::MsMs
2886466
HMDB37228
#<Reference:0x000055567583cae0>
Herbs and Spices
Unknown
generic
floral
fruit
fruity
geranium
rose
sweet
tropical