Basic information
- CAS
128217-53-8- Standard SMILES
COC(=O)C=CCCOCc1ccccc1- InChIKey
RVALDTQCCVGPIC-UHFFFAOYSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Names & identifiers
- Preferred name
- Methyl 5-(benzyloxy)pent-2-enoate
- IUPAC
- methyl 5-phenylmethoxypent-2-enoate
- English name
- 5-(PhenylMethoxy)-2-pentenoic Acid Ethyl Ester
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
methyl 5-phenylmethoxypent-2-enoateMethyl 5-(benzyloxy)pent-2-enoate128217-53-85-(Phenylmethoxy)-2-pentenoic Acid Ethyl EsterDTXSID80767745AKOS030241057RVALDTQCCVGPIC-WEVVVXLNSA-N2-Pentenoic acid, 5-(phenylmethoxy)-, methyl ester, (2E)-
Database identifiers
- CAS
128217-53-8- PubChem CID
- 71340586
- DTXSID
DTXSID80767745
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 140 °C · 140 °C(Press: 0.9 Torr)
- Density
- 1.057 · 1.057±0.06 g/cm3(Predicted)
- solubility
- DCM, Ethyl Acetate
- form
- Oil
- color
- Yellow
Chemistry & industry
Applications
Uses5-(Phenylmethoxy)-2-pentenoic Acid Ethyl Ester is used in the ionophore antibiotic, routiennocin.
Suppliers4 total
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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