1,1,5-Trimethylheptyl isobutyrate

CAS

96846-74-1

Catalog Number

ACM96846741

Category

Other Products

Molecular Weight

228.370920 [g/mol]

Molecular Formula

C₁₄H₂₈O₂

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 306-310-5, 1,1,5-Trimethylheptyl isobutyrate, CID3024706, 96846-74-1

IUPAC Name

2,6-dimethyloctan-2-yl 2-methylpropanoate

Canonical SMILES

CCC(C)CCCC(C)(C)OC(=O)C(C)C

InChI Key

LPTXTWZRUPEIGT-UHFFFAOYSA-N

Boiling Point

238ºC at 760mmHg

Flash Point

101.8ºC

Density

0.865g/cm³

EC Number

306-310-5

Exact Mass

228.20900

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 1,1,5-Trimethylheptyl isobutyrate?

The molecular formula is C14H28O2.

What is the molecular weight of 1,1,5-Trimethylheptyl isobutyrate?

The molecular weight is 228.37 g/mol.

What is the IUPAC name of 1,1,5-Trimethylheptyl isobutyrate?

The IUPAC name is 2,6-dimethyloctan-2-yl 2-methylpropanoate.

What is the InChIKey for 1,1,5-Trimethylheptyl isobutyrate?

The InChIKey is LPTXTWZRUPEIGT-UHFFFAOYSA-N.

How many hydrogen bond acceptor counts are there in 1,1,5-Trimethylheptyl isobutyrate?

There are 2 hydrogen bond acceptor counts.

What is the XLogP3-AA value of 1,1,5-Trimethylheptyl isobutyrate?

The XLogP3-AA value is 4.9.

What is the exact mass and monoisotopic mass of 1,1,5-Trimethylheptyl isobutyrate?

The exact mass and monoisotopic mass are both 228.208930132 g/mol.

How many rotatable bond counts are there in 1,1,5-Trimethylheptyl isobutyrate?

There are 8 rotatable bond counts.

What is the topological polar surface area of 1,1,5-Trimethylheptyl isobutyrate?

The topological polar surface area is 26.3 Å^2.

Is 1,1,5-Trimethylheptyl isobutyrate a canonicalized compound?

Yes, it is a canonicalized compound.

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