1.0
2010-04-08 22:13:43 UTC
2018-05-29 01:36:37 UTC
FDB018437
Citronellyl isovalerate
It is used in food flavouring
(1)-3,7-Dimethyloct-6-enyl isovalerate
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate
3,7-Dimethyl-6-octenyl 3-methylbutanoate
3,7-Dimethyl-6-octenyl isovalerate
3,7-Dimethyloct-6-enyl isovalerate
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
Citronellyl iso-valerate
Citronellyl isovalerate
C15H28O2
240.3816
240.20893014
3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
68922-10-1
CC(C)CC(=O)OCCC(C)CCC=C(C)C
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
WZTNQQJXPYEGAF-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
5.07
logs
-4.41
solubility
9.38e-03 g/l
logp
4.63
pka_strongest_basic
-7
iupac
3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
average_mass
240.3816
mono_mass
240.20893014
smiles
CC(C)CC(=O)OCCC(C)CCC=C(C)C
formula
C15H28O2
inchi
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
inchikey
WZTNQQJXPYEGAF-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
73.41
polarizability
29.99
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
20621
Specdb::CMs
28802
Specdb::CMs
29113
Specdb::CMs
101993
Specdb::CMs
101994
Specdb::CMs
173994
Specdb::MsMs
10583
Specdb::MsMs
10584
Specdb::MsMs
10585
Specdb::MsMs
17255
Specdb::MsMs
17256
Specdb::MsMs
17257
Specdb::MsMs
2468428
Specdb::MsMs
2468429
Specdb::MsMs
2468430
Specdb::MsMs
2498030
Specdb::MsMs
2498031
Specdb::MsMs
2498032
HMDB38954
#<Reference:0x0000555675822f28>
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