Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   19.6545  -11.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0835  -10.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3691  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7980  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0835  -11.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6545  -10.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002939

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

> <INCHI_KEY>
NTIZESTWPVYFNL-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.054185299400404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentan-2-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5384034166666667

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.613234055754823

> <JCHEM_PKA_STRONGEST_BASIC>
-7.276659769488678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.9713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isobutyl ketone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002939

> <GENERIC_NAME>
Methyl isobutyl ketone

> <SYNONYMS>
2-Methyl-4-pentanal; 2-Methyl-4-pentanone; 2-Methylpropyl methyl ketone; 4-Methyl-2-oxopentane; 4-Methyl-2-pentanon; 4-methyl-2-pentanone; 4-Methyl-pentan-2-on; 4-Methylpentan-2-one; 4-Metilpentan-2-one; Ethyl iso-butyl ketone; Hexanone; Hexon; Hexone; Isobutyl methyl ketone; Isobutyl-methylketon; Isohexanone; Isopropyl acetone; Isopropylacetone; Methyl I-butyl ketone; Methyl isobutyl ketone; Methyl-isobutyl-cetone; Methylisobutylketon; Methylpentan-2-one; Metilisobutilchetone; Metyloizobutyloketon; Shell mibk

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