tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate
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
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.
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
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
194.130679813 g/mol
Monoisotopic Mass
194.130679813 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
273
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
3
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
