Standard Compound Records

Database Entry: cq_01607

2D-Structure

3D-Structure

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Basic Information

Name:2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate
Synonyms:2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;19455-20-0;2-Methylpropionic acid;22228-82-6;4-02-00-00843 (Beilstein Handbook Reference);533-90-4;79-31-2;996-30-5;AI3-24260;Acetic acid, dimethyl-;BRN 0635770;Caswell No. 503AA;Cenex RP b2;EINECS 201-195-7;EPA Pesticide Chemical Code 101502;FEMA No. 2222;HSDB 5228;ISOBUTYRIC ACID;Iso-butyric acid;Isobutanoic acid;Isobutyric acid (natural);Isobutyric acid [UN2529] [Flammable liquid];Isopropylformic acid;Kyselina isomaselna [Czech];Methylpropanoic acid, 2-;NSC 62780;Propanoic acid, 2-methyl-;Propionic acid, 2-methyl-;Tenox IBP-2;Tenox IBP-2 Grain Pr.;UN2529;alpha-Methylpropanoic acid;alpha-Methylpropionic acid;isobutyric acid;2-methylpropanoic acid;2-Methylpropionate;Dimethylacetate;Isopropylformate;a-Methylpropanoate;a-Methylpropanoic acid;a-Methylpropionate;a-Methylpropionic acid;i-Butyrate;i-Butyric acid;iso-Butyrate;sobutyric acid
Molecular Weight:88.10512
Formula:C4H8O2
CAS:19455-20-0;22228-82-6;533-90-4;79-31-2;996-30-5
Isomeric SMILES:CC(C)C(=O)O
Canonical SMILES:CC(C)C(=O)O
InChI:InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Experimental Water Solubility:167 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:200 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.94 [SANGSTER (1993)]
Predicted LogP(octanol-water):0.78 [Predicted by ALOGPS]; 0.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02632
PubChem SID:149562
PubChem CID:6590
ChemIDplus:000079312
CHEBI:16135
HMDB:|HMDB01873|
PDB Component ID:|ALQ||ISB|
MetaCyc ID:|ISOBUTANOATE||ISOBUTYRATE|
UM-BBD ID:|c0383|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00424 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01873||

HMDB_EXPERIMENTAL_HSQC: HMDB01873||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C112714,2,3,41118.8N_AN_A18.8
2C314812,13,11,83336.2N_AN_A34.1
3C113714,5,6,72118.8N_AN_A18.8
4C411614,10,944178.5N_AN_A184.1
5O10511,155N_AN_AN_AN_A
6O941165N_AN_AN_AN_A
7H2212N_AN_A1.14N_AN_AN_A
8H3212N_AN_A1.14N_AN_AN_A
9H4212N_AN_A1.14N_AN_AN_A
10H8314N_AN_A2.71N_AN_AN_A
11H5213N_AN_A1.14N_AN_AN_A
12H6213N_AN_A1.14N_AN_AN_A
13H7213N_AN_A1.14N_AN_AN_A
14H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01873||

C12N14 Mass data:88.052429501
C13N14 Mass data:92.0658488522
C12N15 Mass data:88.052429501
C13N15 Mass data:92.0658488522

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa; meta; sthe292459
Location:Fridge C UW Box 3 D7
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: