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Structure

2,2-Dimethylpentane-1,5-diyl diisocyanate

CAS
93859-12-2
Catalog Number
ACM93859122
Category
Other Products
Molecular Weight
182.219660 [g/mol]
Molecular Formula
C9H14N2O2
MSDS COA Spec Sheet

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Specification

Synonyms
EINECS 299-348-6, 2,2-Dimethylpentane-1,5-diyl diisocyanate, 93859-12-2
IUPAC Name
1,5-diisocyanato-2,2-dimethylpentane
Canonical SMILES
CC(C)(CCCN=C=O)CN=C=O
InChI Key
OUJCKESIGPLCRN-UHFFFAOYSA-N
Boiling Point
253.8ºC at 760mmHg
Flash Point
100.7ºC
Density
0.98g/cm³
EC Number
299-348-6
Exact Mass
182.10600
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The molecular formula is C9H14N2O2.

What is the IUPAC name of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The IUPAC name is 1,5-diisocyanato-2,2-dimethylpentane.

What is the InChI of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The InChI is InChI=1S/C9H14N2O2/c1-9(2,6-11-8-13)4-3-5-10-7-12/h3-6H2,1-2H3.

What is the InChIKey of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The InChIKey is OUJCKESIGPLCRN-UHFFFAOYSA-N.

What is the Canonical SMILES of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The Canonical SMILES is CC(C)(CCCN=C=O)CN=C=O.

How much is the molecular weight of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The molecular weight is 182.22 g/mol.

What is the XLogP3-AA value of 2,2-Dimethylpentane-1,5-diyl diisocyanate?

The XLogP3-AA value is 3.7.

How many hydrogen bond donor counts does 2,2-Dimethylpentane-1,5-diyl diisocyanate have?

It has 0 hydrogen bond donor counts.

How many rotatable bond counts does 2,2-Dimethylpentane-1,5-diyl diisocyanate have?

It has 6 rotatable bond counts.

Is 2,2-Dimethylpentane-1,5-diyl diisocyanate a canonicalized compound?

Yes, the compound is canonicalized.

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