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

CAS
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Purity
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CAS
93859-12-2
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Purity
96%
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Catalog Number

ACM93859122

Product Name

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

Structure

Structure

CAS

93859-12-2

Category

Heterocyclic Organic Compound

Synonyms

EINECS 299-348-6, 2,2-Dimethylpentane-1,5-diyl diisocyanate, 93859-12-2

IUPAC Name

1,5-diisocyanato-2,2-dimethylpentane

Molecular Weight

182.219660 [g/mol]

Molecular Formula

C9H14N2O2

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

MSDS

COA

Spec Sheet

Download Spec Sheet

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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