2,4-Pentanediol

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Molecular Formula:

C5H12O2

Molecular Weight:

104.15

CAS Number:

625-69-4

Catalog Number:

625-69-4

Product Information

Molecular Formula:

C5H12O2

Molecular Weight:

104.15

Description

2,4-Pentanediol (CAS# 625-69-4) is a useful research chemical.

Synonyms

pentane-2,4-diol

IUPAC Name

pentane-2,4-diol

Canonical SMILES

CC(CC(C)O)O

InChI

InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3

InChI Key

GTCCGKPBSJZVRZ-UHFFFAOYSA-N

Boiling Point

199.5 ℃ at 760 mmHg

Flash Point

213.8 ℃F

Purity

95 %

Density

0.95 g/cm³

Appearance

Clear colorless to light yellow liquid

Refractive Index

n20/D 1.435 (lit.)

LogP

0.13810

Computed Properties

XLogP3

0.1

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

104.083729621 g/mol

Monoisotopic Mass

104.083729621 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

39.3

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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2,4-Pentanediol

Product Information

Computed Properties

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