Standard Compound Records

Database Entry: cq_10747

2D-Structure

3D-Structure

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Basic Information

Name:Isocaproic acid
Synonyms:Valeric acid, 4-methyl-;4,4-Dimethylbutanoic acid;4-Methylpentanoic acid;4-Methylvaleric acid;Isobutylacetic acid;Isocaproic acid;Isohexanoic acid;Isohexoic acid;pentanoic acid, 4-methyl-;4-methyl- n-valeric acid;4-methylpentanoic acid;4-Methyl-n-valeric acid;646-07-1;Pentanoic acid, 4-methyl-;HMDB00689;;4,4-Dimethylbutanoate;4-Methylpentanoate;4-Methylvalerate;4-methyl-Valerate;4-methyl-Valeric acid;4-methyl-n-valerate;4-methyl-pentanoate;4-methyl-pentanoic acid;Isobutylacetate;Isocaproate;Isohexanoate;Isohexoate
Molecular Weight:116.15828
Formula:C6H12O2
CAS:646-07-1
Isomeric SMILES:CC(C)CCC(=O)O
Canonical SMILES:CC(C)CCC(=O)O
InChI:InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Experimental Water Solubility:
Predicted Water Solubility:5.27 mg/mL [MEYLAN,WM et al. (1996)]; 13.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.72 [Predicted by ALOGPS]; 1.8 [Predicted by PubChem via XLOGP]; 1.98 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:269136
PubChem CID:12587
ChemIDplus:
CHEBI:
HMDB:|HMDB00689|
PDB Component ID:|4MV|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_methylvaleric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00643 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00689||

HMDB_EXPERIMENTAL_HSQC: HMDB00689||

HMDB_PREDICTED_HNMR: HMDB00689 ||

HMDB_PREDICTED_CNMR: HMDB00689 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O14715,177N_AN_AN_AN_A
2O1361587N_AN_AN_AN_A
3C3201219,16,17,125527.5N_AN_A27.9
4C2191120,18,10,113334.7N_AN_A32.4
5C2181019,15,8,94433.3N_AN_A33.8
6C116920,2,3,41122.9N_AN_AN_A
7C117920,5,6,72122.9N_AN_AN_A
8C415814,13,1866177.5N_AN_A177.0
9H1114N_AN_A12.35N_AN_AN_A
10H12520N_AN_A1.83N_AN_AN_A
11H10419N_AN_A1.52N_AN_AN_A
12H11419N_AN_A1.52N_AN_AN_A
13H8318N_AN_A2.23N_AN_AN_A
14H9318N_AN_A2.23N_AN_AN_A
15H2216N_AN_A1.0115N_AN_AN_A
16H3216N_AN_A1.0115N_AN_AN_A
17H4216N_AN_A1.0115N_AN_AN_A
18H5217N_AN_A1.0115N_AN_AN_A
19H6217N_AN_A1.0115N_AN_AN_A
20H7217N_AN_A1.0115N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00689||

C12N14 Mass data:116.083729629
C13N14 Mass data:122.103858656
C12N15 Mass data:116.083729629
C13N15 Mass data:122.103858656

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 A6
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:
Comments: