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Ethyl (1S,5R,6S)-5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate - 98%, high purity , CAS No.204254-96-6
Basic Description
| Synonyms | (1S,5R,6S)-Ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate | (1S,5R,6S)-ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate | CS-0091283 | ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxyl |
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| Specifications & Purity | ≥98% |
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| Storage Temp | Store at -20°C,Desiccated |
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| Shipped In | Ice chest + Ice pads |
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Names and Identifiers
| Pubchem Sid | 504765273 |
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| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504765273 |
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| IUPAC Name | ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate |
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| INCHI | InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1 |
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| InChi Key | XZXCGRFGEVXWIT-FRRDWIJNSA-N |
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| Canonical SMILES | CCC(CC)OC1C=C(CC2C1O2)C(=O)OCC |
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| Isomeric SMILES | CCC(CC)O[C@@H]1C=C(C[C@H]2[C@@H]1O2)C(=O)OCC |
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| PubChem CID | 10131259 |
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| Molecular Weight | 254.33 |
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Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
| Melt Point(°C) | 57 - 60°C |
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| Molecular Weight | 254.320 g/mol |
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| XLogP3 | 2.400 |
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| Hydrogen Bond Donor Count | 0 |
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| Hydrogen Bond Acceptor Count | 4 |
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| Rotatable Bond Count | 7 |
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| Exact Mass | 254.152 Da |
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| Monoisotopic Mass | 254.152 Da |
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| Topological Polar Surface Area | 48.100 Ų |
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| Heavy Atom Count | 18 |
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| Formal Charge | 0 |
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| Complexity | 333.000 |
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| Isotope Atom Count | 0 |
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| Defined Atom Stereocenter Count | 3 |
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| Undefined Atom Stereocenter Count | 0 |
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| Defined Bond Stereocenter Count | 0 |
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| Undefined Bond Stereocenter Count | 0 |
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| The total count of all stereochemical bonds | 0 |
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| Covalently-Bonded Unit Count | 1 |
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Safety and Hazards(GHS)
| Pictogram(s) | GHS08, GHS07 |
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| Signal | Warning |
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| Hazard Statements | H373:Causes damage to organs through prolonged or repeated exposure H317:May cause an allergic skin reaction |
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| Precautionary Statements | P261:Avoid breathing dust/fume/gas/mist/vapors/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of water. P321:Specific treatment (see ... on this label). P501:Dispose of contents/container to ... P260:Do not breathe dust/fume/gas/mist/vapors/spray. P272:Contaminated work clothing should not be allowed out of the workplace. P333+P313:IF SKIN irritation or rash occurs: Get medical advice/attention. P362+P364:Take off contaminated clothing and wash it before reuse. P319:Get medical help if you feel unwell. |
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