Mrv0541 02241205142D          

 14 13  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3523

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(OO)OOC(C)(CC)OO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

> <INCHI_KEY>
WFUGQJXVXHBTEM-UHFFFAOYSA-N

> <FORMULA>
C8H18O6

> <MOLECULAR_WEIGHT>
210.2249

> <EXACT_MASS>
210.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69302927445482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroperoxybutan-2-yl)peroxy]butane-2-peroxol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.2763251213333326

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.876627753490773

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274559267769853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.296637256174058

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
47.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl ethyl ketone peroxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3523

> <NAME>
Methyl ethyl ketone peroxide

> <CAS>
1338-23-4

> <SYNONYMS>
2-Butanone peroxide; 2-Butanone peroxide (Luperox(R) DDM-9) solution; 2-Butanone peroxide (Luperox(R) Delta X-9) solution; 2-Butanone peroxide (Luperox(R) DHD-9) solution; 2-Butanone peroxide solution; 2-Butanone, peroxide; Butanox LPT; Butanox M 105; Butanox M 50; Chaloxyd MEKP HA 1; Chaloxyd MEKP-HA 1; Chaloxyd MEKP-LA 1; dioxydibutane-2,2-diyl dihydroperoxide; Esperfoam FR; Ethyl methyl ketone peroxide; HI-Point 180; HI-Point 90; HI-Point PD-1; Kayamek a; Kayamek m; Ketonox; Lucidol DDM 9; Lupersol DDA 30; Lupersol DDM; Lupersol del; Lupersol DNF; Lupersol DSW; Mek peroxide; MEKP; Mekpo; Mepox; Methyl ethyl ketone hydroperoxide; Methyl ethyl ketone peroxide; Methyl ethyl ketone peroxide solution; Methylethylketonhydroperoxide; Permek g; Permek n; Quickset extra; Quickset super; RCRA waste no. U160; RCRA waste number U160; Sprayset mekp; Superox 46-710; Thermacure; Trigonox M 50

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Explosive Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$