1.0
2010-04-08 22:14:38 UTC
2019-11-26 03:17:56 UTC
FDB019863
3-Methylbutyl 2-methylbutanoate
3-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in apple, strawberry, banana, cognac, cider, sherry, red wine, Roman chamomile oil, Scotch spearmint oil and sea buckthorn.
3-Methylbutyl 2-methylbutanoate
3-Methylbutyl 2-methylbutyrate
3-Methylbutyl methylbutyrate
3-methylbutyl-2-methyl-butyrate
Butanoic acid, 2-methyl-, 3-methylbutyl ester
FEMA 3505
iso-Amyl 2-methyl butyrate
Isoamyl 2-methylbutanoate
Isoamyl 2-methylbutyrate
Isoamyl alpha-methylbutyrate
Isopentyl 2-methylbutanoate
Isopentyl 2-methylbutyrate
C10H20O2
172.2646
172.146329884
3-methylbutyl 2-methylbutanoate
3-methylbutyl 2-methylbutanoate
27625-35-0
CCC(C)C(=O)OCCC(C)C
InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
VGIRHYHLQKDEPP-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
-2.55
solubility
4.81e-01 g/l
logp
3.22
pka_strongest_basic
-7.1
iupac
3-methylbutyl 2-methylbutanoate
average_mass
172.2646
mono_mass
172.146329884
smiles
CCC(C)C(=O)OCCC(C)C
formula
C10H20O2
inchi
InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
inchikey
VGIRHYHLQKDEPP-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
49.64
polarizability
21.05
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
16353
Specdb::CMs
28630
Specdb::CMs
102044
Specdb::CMs
132565
Specdb::CMs
140299
Specdb::MsIr
8707
Specdb::MsIr
8708
Specdb::MsMs
80790
Specdb::MsMs
80791
Specdb::MsMs
80792
Specdb::MsMs
141750
Specdb::MsMs
141751
Specdb::MsMs
141752
Specdb::MsMs
3037325
Specdb::MsMs
3037326
Specdb::MsMs
3037327
Specdb::MsMs
3106991
Specdb::MsMs
3106992
Specdb::MsMs
3106993
HMDB40157
#<Reference:0x0000555675b55b00>
Alcoholic beverages
Unknown
generic
Fruits
Unknown
generic
Herbs and Spices
Unknown
generic
Pomes
Unknown
generic
Roman camomile
Type 1
specific
Chamaemelum nobile
99037
Spearmint
Type 1
specific
Mentha spicata
29719
apple
blueberry
cherry
citrus
fruity
sweet