11-cis,13-cis-
- Iupac Name：(2Z,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
- CAS No.: 3555-80-4
- Molecular Weight：300.43512
- Modify Date.: 2022-11-24 09:15
- Introduction: An impurity of Isotretinoin as per European Pharmacopoeia.
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1. Names and Identifiers
- 1.1 Name
- 11-cis,13-cis-
- 1.2 Synonyms
(2Z,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex 11,13-di-cis-Retinoic Acid 11-cis,13-cis-Retinoic Acid Isotretinoin EP impurity C Tretinoin EP Impurity C
- 1.3 CAS No.
- 3555-80-4
- 1.4 CID
- 10881132
- 1.5 Molecular Formula
- C20H28O2 (isomer)
- 1.6 Inchi
- InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14-
- 1.7 InChIkey
- SHGAZHPCJJPHSC-SMMNRBFNSA-N
- 1.8 Canonical Smiles
- CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
- 1.9 Isomers Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C/C(=O)O)\C)/C
2. Properties
- 2.1 Precise Quality
- 300.20900
- 2.1 PSA
- 37.30000
- 2.1 logP
- 5.60260
- 2.1 Chemical Properties
- Pale Yellow Solid
3. Use and Manufacturing
- 3.1 Usage
- An impurity of Isotretinoin as per European Pharmacopoeia.
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
3555-80-4Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 300.43512g/mol
- Molecular Formula: C20H28O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 300.208930132
- Monoisotopic Mass: 300.208930132
- Complexity: 567
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- Heavy Atom Count: 22
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 4
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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8. Realated Product Infomation
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