1.0
2010-04-08 22:10:23 UTC
2018-05-28 23:39:30 UTC
FDB012826
Cyclohexyl 3-methylbutanoate
It is used in fruit food flavouring.
Butanoic acid, 3-methyl-, cyclohexyl ester
Cyclohexyl 3-methylbutanoate
Cyclohexyl isopentanoate
Cyclohexyl isovalerate
Cyclohexyl isovalerianate
FEMA 2355
Isovaleric acid cyclohexyl ester
Isovaleric acid, cyclohexyl ester
Isovaleric acid, cyclohexyl ester (8CI)
C11H20O2
184.2753
184.146329884
cyclohexyl 3-methylbutanoate
cyclohexyl 3-methylbutanoate
7774-44-9
CC(C)CC(=O)OC1CCCCC1
InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
SQPOKBBCNZIWFI-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic homomonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic homomonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
3.27
logs
-3.16
solubility
1.28e-01 g/l
logp
3.15
pka_strongest_basic
-7
iupac
cyclohexyl 3-methylbutanoate
average_mass
184.2753
mono_mass
184.146329884
smiles
CC(C)CC(=O)OC1CCCCC1
formula
C11H20O2
inchi
InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
inchikey
SQPOKBBCNZIWFI-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
52.2
polarizability
21.88
rotatable_bond_count
4
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
23306
Specdb::CMs
28625
Specdb::CMs
28849
Specdb::CMs
101616
Specdb::CMs
101617
Specdb::CMs
131013
Specdb::CMs
138747
Specdb::MsIr
6601
Specdb::MsIr
6602
Specdb::MsMs
59532
Specdb::MsMs
59533
Specdb::MsMs
59534
Specdb::MsMs
115689
Specdb::MsMs
115690
Specdb::MsMs
115691
Specdb::MsMs
2774339
Specdb::MsMs
2774340
Specdb::MsMs
2774341
Specdb::MsMs
2904510
Specdb::MsMs
2904511
Specdb::MsMs
2904512
HMDB34428
#<Reference:0x0000555674e46540>
apple
banana
fruity