Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
Properties
- Molecular formula
- C9H12O2
- Molar mass
- 152.19 g/mol
- Exact mass
- 152.0837 Da
- logP
- 1.37Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed97.6% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
6203-08-3SMILES
COC(=O)C1CC2CC1C=C2InChIKey
RMAZRAQKPTXZNL-UHFFFAOYSA-NInChI
InChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.66 (m, J = 6.8, 5.5 Hz, 1H), 5.66 (m, J = 6.8, 5.5 Hz, 1H), 3.67 (s, 3H), 2.61 (m, J = 7.0 Hz, 1H), 2.51 (m, J = 7.0 Hz, 1H), 2.26 (sext, J = 7.0 Hz, 1H), 1.86 (t, J = 7.0 Hz, 2H), 1.71 (t, J = 7.0 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.4, 134.1, 134.1, 52.3, 47.6, 42.6, 39.6, 34.8, 32.6.[M + H]+
[M + H]+ Calcd for C9H13O2 153.0910[M + Na]+
[M + Na]+ Calcd for C9H12NaO2 175.0730[M − H]−
[M − H]− Calcd for C9H11O2 151.0765Elemental analysis
Anal. Calcd for C9H12O2: C, 71.03; H, 7.95.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
Similar compounds
1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate154970-45-363 % similar
Dimethyl 5-norbornene-2,3-dicarboxylate5826-73-356 % similar
Methyl (8,9,10-trinorborn-5-en-2-yl) ketone5063-03-655 % similar
Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride27063-48-552 % similar
5-Norbornene-2-carboxylic acid120-74-150 % similar
Bicyclo(2.2.1)hept-5-ene-2-carboxamide95-17-050 % similar
2-Methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate36897-94-646 % similar
1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-142 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.