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tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate

tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate

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Molecular Formula:

C12H18O2

Molecular Weight:

194.27

CAS Number:

154970-45-3

Catalog Number:

154970-45-3

Product Information

Molecular Formula:

C12H18O2

Molecular Weight:

194.27

Description

tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate (CAS# 154970-45-3) is a useful research chemical.

Synonyms

2-bicyclo[2.2.1]hept-5-enecarboxylic acid tert-butyl ester; tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

IUPAC Name

tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Canonical SMILES

CC(C)(C)OC(=O)C1CC2CC1C=C2

InChI

InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3

InChI Key

BZBMBZJUNPMEBD-UHFFFAOYSA-N

Boiling Point

243 °C

Flash Point

92 °C

Purity

> 95.0 % (GC)

Density

1.046 g/mL

Appearance

Colorless to almost colorless clear liquid

Storage

Sealed in dry. Room temperature.

Refractive Index

1.502

LogP

2.54030

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362

Signal Word

Warning

Computed Properties

XLogP3

2.5

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

194.130679813 g/mol

Monoisotopic Mass

194.130679813 g/mol

Topological Polar Surface Area

26.3Å²

Heavy Atom Count

Formal Charge

Complexity

273

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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tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate

Product Information

Safety Information

Computed Properties

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