1.0
2010-04-08 22:12:31 UTC
2019-11-26 03:13:28 UTC
FDB016570
3-Methylbutyl nonanoate
Present in banana (Musa sapientum). Flavouring ingredient. 3-Methylbutyl nonanoate is found in fruits.
3-Methylbutyl nonanoate
3-Methylbutyl pelargonate
Isoamyl nonanoate
Isoamyl nonoate
Isoamyl nonylate
Isoamyl pelargonate
Isopentyl nonanoate
Isopentyl nonylate
Isopentyl pelargonate
Nonanoic acid, 3-methylbutyl ester
Nonanoic acid, isopentyl ester
C14H28O2
228.3709
228.20893014
3-methylbutyl nonanoate
3-methylbutyl nonanoate
7779-70-6
CCCCCCCCC(=O)OCCC(C)C
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
SHGMLOSSRPFLKG-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 acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic 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
5.41
logs
-5.15
solubility
1.63e-03 g/l
logp
4.9
pka_strongest_basic
-7
iupac
3-methylbutyl nonanoate
average_mass
228.3709
mono_mass
228.20893014
smiles
CCCCCCCCC(=O)OCCC(C)C
formula
C14H28O2
inchi
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
inchikey
SHGMLOSSRPFLKG-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
68.07
polarizability
29.82
rotatable_bond_count
11
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
15044
Specdb::CMs
28579
Specdb::CMs
101875
Specdb::CMs
134883
Specdb::CMs
142617
Specdb::MsMs
60087
Specdb::MsMs
60088
Specdb::MsMs
60089
Specdb::MsMs
116352
Specdb::MsMs
116353
Specdb::MsMs
116354
Specdb::MsMs
2371198
Specdb::MsMs
2371199
Specdb::MsMs
2371200
Specdb::MsMs
2564172
Specdb::MsMs
2564173
Specdb::MsMs
2564174
HMDB37495
#<Reference:0x0000555675eafbe8>
Fruits
Unknown
generic
apricot
floral
fruity
oily