1,7-Heptanediol

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Molecular Formula:

C7H16O2

Molecular Weight:

132.20

CAS Number:

629-30-1

Catalog Number:

629-30-1

Product Information

Molecular Formula:

C7H16O2

Molecular Weight:

132.20

Description

1,7-Heptanediol (CAS# 629-30-1) is used in the treatment of cardiovascular disease. Also used in the synthesis of nonpeptidic inhibitors of human lung tryptase.

Synonyms

heptane-1,7-diol

IUPAC Name

heptane-1,7-diol

Canonical SMILES

C(CCCO)CCCO

InChI

InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2

InChI Key

SXCBDZAEHILGLM-UHFFFAOYSA-N

Boiling Point

259 ℃

Melting Point

17-19 ℃

Flash Point

235.4 ℃F

Purity

95 %

Density

0.951 g/cm³

Appearance

After melting, clear colorless liquid above room te.

Storage

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Refractive Index

n20/D 1.455 (lit.)

LogP

0.92150

Computed Properties

XLogP3

0.8

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

132.115029749 g/mol

Monoisotopic Mass

132.115029749 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

40.2

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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1,7-Heptanediol

Product Information

Computed Properties

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