6590
  -OEChem-02040816032D

 14 13  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
56.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isobutyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
0.5

> <PUBCHEM_EXACT_MASS>
88.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
88.10512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
149562

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000079312

> <PUBCHEM_SUBSTANCE_SYNONYM>
19455-20-0
2-Methylpropanoic acid
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
Dimethylacetic acid
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

> <PUBCHEM_GENERIC_REGISTRY_NAME>
19455-20-0
22228-82-6
533-90-4
79-31-2
996-30-5

> <PUBCHEM_XREF_EXT_ID>
000079312

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000079312

> <PUBCHEM_CID_ASSOCIATIONS>
6590  1

$$$$