1.0
2010-04-08 22:04:55 UTC
2019-11-26 02:56:19 UTC
FDB001326
Ethyl isovalerate
Found in fruits and vegetables e.g. apple, banana, melon, strawberry, pineapple, blackberries and celery. It is used in fruit aroma compositions. Flavouring ingredient.
3-Methylbutanoic acid ethyl ester
3-Methylbutyric acid ethyl ester
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
Ethyl 3-methylbutanoate
Ethyl 3-methylbutyrate
Ethyl beta-methylbutyrate
Ethyl iso-pentanoate
Ethyl isopentanoate
Ethyl isovalerate
Ethyl isovalerianate
Ethylisovalerate
FEMA 2463
Isovaleric acid, ethyl ester
C7H14O2
130.1849
130.099379692
ethyl 3-methylbutanoate
ethyl isovalerate
108-64-5
CCOC(=O)CC(C)C
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
PPXUHEORWJQRHJ-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
Wax monoesters
fatty acid ethyl ester
logp
2.21
logs
-1.51
solubility
4.05e+00 g/l
melting_point
Mp -99.3°
logp
1.71
pka_strongest_basic
-7
iupac
ethyl 3-methylbutanoate
average_mass
130.1849
mono_mass
130.099379692
smiles
CCOC(=O)CC(C)C
formula
C7H14O2
inchi
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
inchikey
PPXUHEORWJQRHJ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
35.94
polarizability
14.99
rotatable_bond_count
4
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::EiMs
1926
Specdb::MsIr
3797
Specdb::MsIr
3798
Specdb::CMs
2449
Specdb::CMs
27808
Specdb::CMs
27879
Specdb::CMs
100491
Specdb::CMs
100492
Specdb::CMs
150605
Specdb::NmrOneD
3786
Specdb::NmrOneD
4045
Specdb::NmrOneD
160530
Specdb::NmrOneD
160531
Specdb::NmrOneD
160532
Specdb::NmrOneD
160533
Specdb::NmrOneD
160534
Specdb::NmrOneD
160535
Specdb::NmrOneD
160536
Specdb::NmrOneD
160537
Specdb::NmrOneD
160538
Specdb::NmrOneD
160539
Specdb::NmrOneD
160540
Specdb::NmrOneD
160541
Specdb::NmrOneD
160542
Specdb::NmrOneD
160543
Specdb::NmrOneD
160544
Specdb::NmrOneD
160545
Specdb::NmrOneD
160546
Specdb::NmrOneD
160547
Specdb::NmrOneD
160548
Specdb::NmrOneD
160549
Specdb::MsMs
108000
Specdb::MsMs
108001
Specdb::MsMs
108002
Specdb::MsMs
175113
Specdb::MsMs
175114
Specdb::MsMs
175115
Specdb::MsMs
2330238
Specdb::MsMs
2330239
Specdb::MsMs
2330240
Specdb::MsMs
2635393
Specdb::MsMs
2635394
Specdb::MsMs
2635395
HMDB30028
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bilberry
Type 1
specific
Vaccinium myrtillus
180763
Bison
Type 1
specific
Bison bison
9901
Blackberry
Type 1
specific
Rubus
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Celery stalks
Type 1
specific
Apium graveolens var. dulce
117781
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Evergreen blackberry
Type 1
specific
Rubus laciniatus
Fruits
Unknown
generic
Green bell pepper
Type 1
specific
Capsicum annuum
4072
Green vegetables
Unknown
generic
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Herbs and Spices
Unknown
generic
Highbush blueberry
Type 1
specific
Vaccinium corymbosum
69266
Horse
Type 1
specific
Equus caballus
9796
Lowbush blueberry
Type 1
specific
Vaccinium angustifolium
472369
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Milk (Cow)
Type 2
specific
0.000396
0.000396
0.000396
uM
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Orange bell pepper
Type 1
specific
Capsicum annuum
4072
Ostrich
Type 1
specific
Struthio camelus
8801
Pepper
Type 1
specific
Capsicum annuum
4072
Pheasant
Type 1
specific
Phasianus colchicus
9054
Pineapple
Type 1
specific
Ananas comosus
4615
0.039
0.039
0.039
mg/100 g
Pomes
Unknown
generic
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Red bell pepper
Type 1
specific
Capsicum annuum
4072
Red wine
Type 2
3.028025
12.1
0.0
mg/100 g
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
White wine
Type 2
0.0
0.0
0.0
mg/100 g
Wild boar
Type 1
specific
Sus scrofa
9823
Wild celery
Type 1
specific
Apium graveolens
4045
Yellow bell pepper
Type 1
specific
Capsicum annuum
4072
apple
fruit
fruity
pineapple
sweet
tutti frutti
cancer preventive
754
A substance that inhibits or prevents the proliferation of neoplasms.
flavor
936
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.