Mrv0541 02241205452D          

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M  END
> <DATABASE_ID>
T3D3640

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-3-5-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-6-4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3

> <INCHI_KEY>
NJMAFLHPUNGKOD-UHFFFAOYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.503

> <EXACT_MASS>
362.245709576

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68356393781485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl 2-decyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
7.295409763333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562032961757

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.4618

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl 2-decyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3640

> <NAME>
Butyl decyl phthalate

> <CAS>
89-19-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, butyl decyl ester; 1-Butyl 2-decyl phthalate; Bis(2-ethylhexyl)phthalate; Butyl decyl phthalic acid; Decyl butyl phthalate; Dioctyl phthalate; Phthalic acid, butyl decyl ester; Plasticizer BDP

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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