1.0
2010-04-08 22:08:14 UTC
2018-05-28 23:19:31 UTC
FDB008749
Pentyl 3-methylbutanoate
It is used in food flavouring.
1-Pentyl isovalerate
Amyl isovalerate
Butanoic acid, 3-methyl-, pentyl ester
Isovaleric acid, pentyl ester
Isovaleric acid, pentyl ester (8CI)
N-amyl isovalerate
Pentyl 3-methylbutanoate
Pentyl 3-methylbutyrate
Pentyl isovalerate
C10H20O2
172.2646
172.146329884
pentyl 3-methylbutanoate
pentyl 3-methylbutanoate
25415-62-7
CCCCCOC(=O)CC(C)C
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
QURFFFCYNQXLCU-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
3.64
logs
-3.04
solubility
1.58e-01 g/l
logp
3.12
pka_strongest_basic
-7
iupac
pentyl 3-methylbutanoate
average_mass
172.2646
mono_mass
172.146329884
smiles
CCCCCOC(=O)CC(C)C
formula
C10H20O2
inchi
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
inchikey
QURFFFCYNQXLCU-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
49.66
polarizability
21.2
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
5047
Specdb::MsIr
5048
Specdb::CMs
9369
Specdb::CMs
28382
Specdb::CMs
101015
Specdb::CMs
155793
Specdb::MsMs
64392
Specdb::MsMs
64393
Specdb::MsMs
64394
Specdb::MsMs
121533
Specdb::MsMs
121534
Specdb::MsMs
121535
Specdb::MsMs
2704184
Specdb::MsMs
2704185
Specdb::MsMs
2704186
Specdb::MsMs
3002005
Specdb::MsMs
3002006
Specdb::MsMs
3002007
HMDB32045
#<Reference:0x00005556732c69f0>
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