1.0
2010-04-08 22:07:59 UTC
2019-11-26 03:02:18 UTC
FDB008226
5-Methylhexanoic acid
Present in heated pork, strawberry and tea. 5-Methylhexanoic acid is found in tea, animal foods, and fruits.
5-Methyl hexanoic acid
5-Methyl-hexanoic acid
5-Methylcaproic acid
5-Methylhexylic acid
FEMA 3572
Hexanoic acid, 5-methyl-
Isoamylacetic acid
Isoenanthic acid
Isoheptanoic acid
Isovenanthic acid
C7H14O2
130.1849
130.099379692
5-methylhexanoic acid
5-methylhexanoic acid
628-46-6
CC(C)CCCC(O)=O
InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
MHPUGCYGQWGLJL-UHFFFAOYSA-N
belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Medium-chain fatty acids
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Aliphatic acyclic compounds
Branched fatty acids
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Branched fatty acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Medium-chain fatty acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Branched fatty acids
logp
2.22
logs
-1.52
solubility
3.93e+00 g/l
melting_point
<-25 oC
logp
2.1
pka_strongest_acidic
5.15
iupac
5-methylhexanoic acid
average_mass
130.1849
mono_mass
130.099379692
smiles
CC(C)CCCC(O)=O
formula
C7H14O2
inchi
InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
inchikey
MHPUGCYGQWGLJL-UHFFFAOYSA-N
polar_surface_area
37.3
refractivity
35.62
polarizability
15.09
rotatable_bond_count
4
acceptor_count
2
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::MsIr
4694
Specdb::MsIr
4695
Specdb::MsIr
4696
Specdb::CMs
14139
Specdb::CMs
29467
Specdb::CMs
42543
Specdb::CMs
100877
Specdb::CMs
160046
Specdb::NmrOneD
164849
Specdb::NmrOneD
164850
Specdb::NmrOneD
164851
Specdb::NmrOneD
164852
Specdb::NmrOneD
164853
Specdb::NmrOneD
164854
Specdb::NmrOneD
164855
Specdb::NmrOneD
164856
Specdb::NmrOneD
164857
Specdb::NmrOneD
164858
Specdb::NmrOneD
164859
Specdb::NmrOneD
164860
Specdb::NmrOneD
164861
Specdb::NmrOneD
164862
Specdb::NmrOneD
164863
Specdb::NmrOneD
164864
Specdb::NmrOneD
164865
Specdb::NmrOneD
164866
Specdb::NmrOneD
164867
Specdb::NmrOneD
164868
Specdb::MsMs
12713
Specdb::MsMs
12714
Specdb::MsMs
12715
Specdb::MsMs
19385
Specdb::MsMs
19386
Specdb::MsMs
19387
Specdb::MsMs
2764853
Specdb::MsMs
2764854
Specdb::MsMs
2764855
Specdb::MsMs
2943937
Specdb::MsMs
2943938
Specdb::MsMs
2943939
HMDB31595
#<Reference:0x00005556763b0a20>
Black tea
Type 1
Fruits
Unknown
generic
Green tea
Type 1
Herbal tea
Type 1
Red tea
Type 1
Tea
Type 1
specific
Camellia sinensis
4442
cheese
fatty
fruity
oily