Standard Compound Records

Database Entry: cq_04956

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Methylbutanoic acid;Isovaleric acid
Synonyms:3-Methylbutanoic acid;Isovaleric acid;3-Methylbutyrate;3-Methylbutyric acid;4-02-00-00895 (Beilstein Handbook Reference);503-74-2;AI3-24132;Acetic acid, isopropyl-;BRN 1098522;Butanoic acid, 3-methyl-;Butyric acid, 3-methyl-;Delphinic acid;EINECS 207-975-3;FEMA No. 3102;FEMA Number: 3102;HSDB 629;ISOVALERIC ACID;Isobutyl formic acid;Isobutylformic acid;Isopentanoic acid;Isopropylacetic acid;Isovalerianic;Isovalerianic acid;Isovaleric acid (natural);Kyselina isovalerova [Czech];NSC 62783;beta-Methylbutyric acid;3-methylbutanoic acid;HMDB00718;;3-Methyl-n-butyrate;3-Methyl-n-butyric acid;3-Methylbutanoate;3-Methylbutyric acid: isopropyl-Acetate;3-Methylbutyric acid: isopropyl-Acetic acid;Delphinate;Isopentanoate;Isopropylacetate;Isovalerate;Isovalerianate;b-Methylbutyrate;b-Methylbutyric acid
Molecular Weight:102.1317
Formula:C5H10O2
CAS:503-74-2
Isomeric SMILES:CC(C)CC(=O)O
Canonical SMILES:CC(C)CC(=O)O
InChI:InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Experimental Water Solubility:40.7 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:63.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.16 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.26 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C08262
PubChem SID:153713
PubChem CID:10430
ChemIDplus:000503742
CHEBI:28484
HMDB:|HMDB00718|
PDB Component ID:|IVA|
MetaCyc ID:|ISOVALERATE|
UM-BBD ID:
BMRB ID:|isovaleric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00490 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00718||

HMDB_EXPERIMENTAL_CNMR: HMDB00718||

HMDB_EXPERIMENTAL_HSQC: HMDB00718||

HMDB_PREDICTED_HNMR: HMDB00718 ||

HMDB_PREDICTED_CNMR: HMDB00718 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C114817,2,3,41122.6N_AN_A22.3
2C3171014,16,15,104425.5N_AN_A26.0
3C216917,13,8,93346.3N_AN_A43.3
4C413716,12,1155177.5N_AN_A180.0
5O12613,166N_AN_AN_AN_A
6O1151376N_AN_AN_AN_A
7C115817,5,6,72122.6N_AN_A22.3
8H2214N_AN_A1.0115N_AN_AN_A
9H3214N_AN_A1.0115N_AN_AN_A
10H4214N_AN_A1.0115N_AN_AN_A
11H10417N_AN_A2.16N_AN_AN_A
12H8316N_AN_A2.19N_AN_AN_A
13H9316N_AN_A2.19N_AN_AN_A
14H5215N_AN_A1.0115N_AN_AN_A
15H6215N_AN_A1.0115N_AN_AN_A
16H7215N_AN_A1.0115N_AN_AN_A
17H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00718||

C12N14 Mass data:102.068079565
C13N14 Mass data:107.084853754
C12N15 Mass data:102.068079565
C13N15 Mass data:107.084853754

Miscellanea

Order_Status:DONE
Organism:hsa; eco; meta
Location:Fridge C UW Box 5 H2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: