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1196157-73-9 molecular structure
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1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane

ChemBase ID: 136950
Molecular Formular: C22H36N4O4
Molecular Mass: 420.54564
Monoisotopic Mass: 420.27365565
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

Cite this record

CBID:136950 http://www.chembase.cn/molecule-136950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane
IUPAC Traditional name
1,6-diisocyanato-2,2,4-trimethylhexane; 1,6-diisocyanato-2,4,4-trimethylhexane
Synonyms
Trimethyl-1,6-diisocyanatohexane, mixture of 2,2,4- and 2,4,4-isomers
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
CAS Number
1196157-73-9
MDL Number
MFCD00192539
PubChem SID
162231217
24865717
PubChem CID
21987741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
410950 external link Add to cart Please log in.
Data Source Data ID
PubChem 21987741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2396884  LogD (pH = 7.4) 2.2396884 
Log P 2.2396884  Molar Refractivity 56.8377 cm3
Polarizability 22.000055 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds 14  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
149 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.012 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.462(lit.) expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2328 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-26-42/43 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H330-H334 expand Show data source
GHS Precautionary statements
P260-P280-P284-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2328 6.1/PG 3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C11H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410950 external link
Packaging
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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