1.0
2010-04-08 22:07:58 UTC
2019-11-26 03:02:16 UTC
FDB008206
4-Methylpentanoic acid
Found in bananas and lime oil
Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299).
3-Methylbutane-1-carboxylic acid
4-Methyl-N-valerate
4-Methyl-N-valeric acid
4-Methyl-pentanoate
4-Methyl-pentanoic acid
4-Methyl-valerate
4-Methyl-valeric acid
4-Methylpentanoate
4-Methylvalerate
4-Methylvaleric acid
4,4-Dimethylbutanoate
4,4-Dimethylbutanoic acid
FEMA 3463
Isobutylacetate
Isobutylacetic acid
Isocaproate
Isocaproic acid
Isohexanoate
Isohexanoic acid
Isohexoate
Isohexoic acid
C6H12O2
116.1583
116.083729628
4-methylpentanoic acid
isocaproate
646-07-1
CC(C)CCC(O)=O
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
FGKJLKRYENPLQH-UHFFFAOYSA-N
belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
Methyl-branched fatty acids
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Methyl-branched fatty acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Branched fatty acids
branched-chain saturated fatty acid
medium-chain fatty acid
methyl-branched fatty acid
Liquid
logp
1.72
logs
-0.96
solubility
1.29e+01 g/l
melting_point
Mp -33°
logp
1.65
pka_strongest_acidic
5.09
iupac
4-methylpentanoic acid
average_mass
116.1583
mono_mass
116.083729628
smiles
CC(C)CCC(O)=O
formula
C6H12O2
inchi
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
inchikey
FGKJLKRYENPLQH-UHFFFAOYSA-N
polar_surface_area
37.3
refractivity
31.02
polarizability
13.06
rotatable_bond_count
3
acceptor_count
2
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::EiMs
1692
Specdb::MsIr
742
Specdb::MsIr
743
Specdb::MsIr
744
Specdb::NmrTwoD
1425
Specdb::CMs
11394
Specdb::CMs
29463
Specdb::CMs
37698
Specdb::CMs
99592
Specdb::CMs
160663
Specdb::CMs
1072458
Specdb::MsMs
955
Specdb::MsMs
956
Specdb::MsMs
957
Specdb::MsMs
4419
Specdb::MsMs
4420
Specdb::MsMs
4421
Specdb::MsMs
4422
Specdb::MsMs
9527
Specdb::MsMs
9528
Specdb::MsMs
9529
Specdb::MsMs
16199
Specdb::MsMs
16200
Specdb::MsMs
16201
Specdb::MsMs
438128
Specdb::MsMs
438129
Specdb::MsMs
438130
Specdb::MsMs
2238415
Specdb::MsMs
2239191
Specdb::MsMs
2240395
Specdb::MsMs
2241287
Specdb::MsMs
2242455
Specdb::MsMs
2243423
Specdb::MsMs
2831545
Specdb::MsMs
2831546
Specdb::MsMs
2831547
Specdb::NmrOneD
1479
Specdb::NmrOneD
144870
Specdb::NmrOneD
144871
Specdb::NmrOneD
144872
Specdb::NmrOneD
144873
Specdb::NmrOneD
144874
Specdb::NmrOneD
144875
Specdb::NmrOneD
144876
Specdb::NmrOneD
144877
Specdb::NmrOneD
144878
Specdb::NmrOneD
144879
Specdb::NmrOneD
144880
Specdb::NmrOneD
144881
Specdb::NmrOneD
144882
Specdb::NmrOneD
144883
Specdb::NmrOneD
144884
Specdb::NmrOneD
144885
Specdb::NmrOneD
144886
Specdb::NmrOneD
144887
Specdb::NmrOneD
144888
Specdb::NmrOneD
144889
HMDB00689
4MV
#<Reference:0x0000555674826ae8>
#<Reference:0x0000555674826930>
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Black tea
Type 1
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Citrus
Unknown
generic
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
Fruits
Unknown
generic
Green bell pepper
Type 1
specific
Capsicum annuum
4072
Green tea
Type 1
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Herbal tea
Type 1
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
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
Pepper (C. frutescens)
Type 1
specific
Capsicum annuum var. annuum
40321
Pheasant
Type 1
specific
Phasianus colchicus
9054
Pineapple
Type 1
specific
Ananas comosus
4615
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Red bell pepper
Type 1
specific
Capsicum annuum
4072
Red tea
Type 1
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Sweet orange
Type 1
specific
Citrus sinensis
2711
Tea
Type 1
specific
Camellia sinensis
4442
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823
Yellow bell pepper
Type 1
specific
Capsicum annuum
4072
cheese
pungent