5-Norbornene-2, dimethyl ester, cis-endo-
Basic information
- CAS
39589-98-5- Standard SMILES
COC(=O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)OC- InChIKey
VGQLNJWOULYVFV-WZENYGAOSA-N- Molecular formula
- C11H14O4
- Average molar mass
- 210.23 g/mol
- Monoisotopic mass
- 210.08920892
Names & identifiers
- Preferred name
- 5-Norbornene-2, dimethyl ester, cis-endo-
- IUPAC
- dimethyl (2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
- English name
- dimethyl bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
- Molecular formula
- C11H14O4
- Molecular weight
- 210.23
Names & synonyms
NISYCompound 39165-Norbornene-2, dimethyl ester, cis-endo-Bicyclo[2.2.1]hept-5-ene-2, dimethyl ester, (endo,endo)-SCHEMBL7197213NSC46419NSC196235Dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate #dimethyl bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate5-Norbornene-2,3-dicarboxylic acid, dimethyl ester, cis-endo-endo-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic dimethyl ester(1S,4R)-Norborna-2-ene-5α,6α-dicarboxylic acid dimethyl ester
Show more names
rel-Dimethyl (1R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate(1β,4β)-Bicyclo[2.2.1]hept-5-ene-2α,3α-dicarboxylic acid dimethyl ester(1α,4α)-Bicyclo[2.2.1]hepta-5-ene-2β,3β-dicarboxylic acid dimethyl ester(1β,4β)-Bicyclo[2.2.1]hepta-2-ene-5α,6α-dicarboxylic acid dimethyl ester(1β,4β)-Bicyclo[2.2.1]heptane-5-ene-2α,3α-dicarboxylic acid dimethyl ester
Database identifiers
- CAS
39589-98-5- PubChem CID
- 240308
- Nikkaji
- J3.373.817J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Melting point
- 38 ° · 38° when very pure
- Boiling point
- 12.5 · bp12.5 137°; bp9 130°; bp1.5 115°
- Density
- 421 · d421 1.164
- refractive index
- 20 · nD20 1.4852
- solubility
- 0 · DMSO:0.0(Max Conc. mg/mL);0.0(Max Conc. mM)
- FDA UNII
- 2 PH0TQOD · BN2PH0TQOD
- Toxicity
- 50 in · LD50 in mice, rats (ml/kg): 1.4, 1.0 orally; in rats (ml/kg): 10.0 dermally (Draize)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice, rats (ml/kg): 1.4, 1.0 orally; in rats (ml/kg): 10.0 dermally (Draize)
Chemistry & industry
Applications
UsesInsect repellent.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Dimethylcarbate is a dicarboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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