Bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic Anhydride
Properties
- Molecular formula
- C10H10O3
- Molar mass
- 178.19 g/mol
- Exact mass
- 178.0630 Da
- logP
- 0.90Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364
Identifiers
CAS number
6708-37-8SMILES
C1CC2C=CC1C3C2C(=O)OC3=OInChIKey
YIHKILSPWGDWPR-UHFFFAOYSA-NInChI
InChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-8H,3-4H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.66 (d, J = 6.8 Hz, 2H), 3.02 (d, J = 7.0 Hz, 2H), 2.24 (quint, J = 7.0 Hz, 2H), 1.61 (d, J = 7.0 Hz, 4H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.7, 130.5, 50.2, 41.3, 27.9.[M + H]+
[M + H]+ Calcd for C10H11O3 179.0703[M + Na]+
[M + Na]+ Calcd for C10H10NaO3 201.0522[M − H]−
[M − H]− Calcd for C10H9O3 177.0557Elemental analysis
Anal. Calcd for C10H10O3: C, 67.41; H, 5.66.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic anhydride
Work with Bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic Anhydride
Similar compounds
Carbic anhydride129-64-674 % similar
Himic anhydride2746-19-274 % similar
Nadic anhydride826-62-074 % similar
3a,4,4a,7a,8,8a-Hexahydro-4,8-etheno-1H,3H-benzo[1,2-c:4,5-c′]difuran-1,3,5,7-tetrone1719-83-154 % similar
Tetrahydrocyclobuta[1,2-c:3,4-c′]difuran-1,3,4,6-tetrone4415-87-652 % similar
Norcantharidin29745-04-850 % similar
Norcantharidin5442-12-650 % similar
exo-5,6-Dehydronorcantharidin6118-51-050 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.