2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate)

CAS
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CAS
97467-72-6
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Purity
96%
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Catalog Number

ACM97467726

Product Name

2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Structure

Structure

CAS

97467-72-6

Category

Heterocyclic Organic Compound

Synonyms

EINECS 306-921-7, 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate), 97467-72-6

IUPAC Name

[2-hydroxy-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate

Molecular Weight

372.5393

Molecular Formula

C₂₁H₄₀O₅

Canonical SMILES

CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)O)CC(C)(C)C

InChI Key

CWNHMBDYDBMCOC-UHFFFAOYSA-N

Boiling Point

442.4ºC at 760 mmHg

Flash Point

136.7ºC

Density

0.978g/cm³

EC Number

306-921-7

Exact Mass

372.28800

H-Bond Acceptor

5

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate)?

The molecular formula is C21H40O5.

When was 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate first created in PubChem?

It was first created on August 20, 2009.

What is the IUPAC Name of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?

The IUPAC Name is [2-hydroxy-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate.

What is the Canonical SMILES representation of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?

The Canonical SMILES is CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)O)CC(C)(C)C.

How many hydrogen bond donor counts does 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate have?

It has 1 hydrogen bond donor count.

What is the XLogP3-AA value of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?

The XLogP3-AA value is 5.4.

What is the formal charge of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?

The formal charge is 0.

How many rotatable bond counts does 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate have?

It has 14 rotatable bond counts.

What is the topological polar surface area of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?

The topological polar surface area is 72.8 Å².

Is 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate a canonicalized compound?

Yes, it is a canonicalized compound in PubChem.

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