1.0
2010-04-08 22:13:54 UTC
2019-11-26 03:16:37 UTC
FDB018750
2-Methylbutyl 2-methylbutanoate
2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea.
2-Methyl buthyl 2-methyl butanoate
2-methylbutanoic acid 2-methyl butyl ester
2-methylbutanoic Acid, 2-methylbutyl Ester
2-Methylbutyl 2-methylbutanoate
2-Methylbutyl 2-methylbutyrate
Butanoic acid, 2-methyl-, 2-methylbutyl ester
Butyric acid, 2-methyl-, 2-methylbutyl ester
dl-2-Methylbutyric acid 2-methylbutyl ester
FEMA 3359
C10H20O2
172.2646
172.146329884
2-methylbutyl 2-methylbutanoate
2-methylbutyl 2-methylbutanoate
2445-78-5
CCC(C)COC(=O)C(C)CC
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
PVYFCGRBIREQLL-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
3.56
logs
-2.56
solubility
4.79e-01 g/l
logp
3.3
pka_strongest_basic
-7.1
iupac
2-methylbutyl 2-methylbutanoate
average_mass
172.2646
mono_mass
172.146329884
smiles
CCC(C)COC(=O)C(C)CC
formula
C10H20O2
inchi
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
inchikey
PVYFCGRBIREQLL-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
49.56
polarizability
20.95
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
25501
Specdb::CMs
28631
Specdb::CMs
102017
Specdb::CMs
130739
Specdb::CMs
138473
Specdb::MsMs
6848
Specdb::MsMs
6849
Specdb::MsMs
6850
Specdb::MsMs
13520
Specdb::MsMs
13521
Specdb::MsMs
13522
Specdb::MsMs
2838609
Specdb::MsMs
2838610
Specdb::MsMs
2838611
Specdb::MsMs
2867736
Specdb::MsMs
2867737
Specdb::MsMs
2867738
HMDB39218
#<Reference:0x0000555675c47900>
Fats and oils
Unknown
generic
Fruits
Unknown
generic
Roman camomile
Type 1
specific
Chamaemelum nobile
99037
Spearmint
Type 1
specific
Mentha spicata
29719
1.0
1.0
1.0
mg/100 g
Sweet cherry
Type 1
specific
Prunus avium
42229
apple
berry
ester
fruity
green
sweet
waxy