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1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane
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ChemBase ID:
136950
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Molecular Formular:
C22H36N4O4
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Molecular Mass:
420.54564
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Monoisotopic Mass:
420.27365565
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SMILES and InChIs
SMILES:
CC(CCN=C=O)CC(C)(C)CN=C=O.CC(CC(C)(C)CCN=C=O)CN=C=O
Canonical SMILES:
O=C=NCCC(CC(CN=C=O)C)(C)C.O=C=NCCC(CC(CN=C=O)(C)C)C
InChI:
InChI=1S/2C11H18N2O2/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h2*10H,4-7H2,1-3H3
InChIKey:
XLRHAAFCQUDHHF-UHFFFAOYSA-N
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Cite this record
CBID:136950 http://www.chembase.cn/molecule-136950.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane
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IUPAC Traditional name
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1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane
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Synonyms
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Trimethyl-1,6-diisocyanatohexane, mixture of 2,2,4- and 2,4,4-isomers
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三甲基-1,6-二异氰酸基己烷,2,2,4- 和 2,4,4- 异构体混合物
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.2396884
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LogD (pH = 7.4)
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2.2396884
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Log P
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2.2396884
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Molar Refractivity
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56.8377 cm3
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Polarizability
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22.000055 Å3
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Polar Surface Area
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58.86 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent