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1-dimethoxyphosphoryl-7-methoxy-3-methylheptan-2-one
- CAS No.: 61188-87-2
- Molecular Weight：266.27100
- Modify Date.: 2022-10-30 11:55
Request For Quotation
1. Names and Identifiers
- 1.1 Name
- 1-dimethoxyphosphoryl-7-methoxy-3-methylheptan-2-one
- 1.2 CAS No.
- 61188-87-2
- 1.3 CID
- 71398471
- 1.4 Molecular Formula
- C11H23O5P (isomer)
- 1.5 Inchi
- InChI=1S/C11H23O5P/c1-10(7-5-6-8-14-2)11(12)9-17(13,15-3)16-4/h10H,5-9H2,1-4H3
- 1.6 InChIkey
- KSUHRHRHLSXIID-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CC(CCCCOC)C(=O)CP(=O)(OC)OC
- 1.8 Isomers Smiles
- CC(CCCCOC)C(=O)CP(=O)(OC)OC
2. Properties
- 2.1 Precise Quality
- 266.12800
- 2.1 PSA
- 71.64000
- 2.1 logP
- 2.49420
3. NMR Spectrum
13C NMR : Predict
1H NMR : Predict
4. Computational chemical data
- Molecular Weight: 266.27100g/mol
- Molecular Formula: C11H23O5P
- Compound Is Canonicalized: True
- XLogP3-AA: 0.7
- Exact Mass: 266.12831083
- Monoisotopic Mass: 266.12831083
- Complexity: 259
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 61.8
- Heavy Atom Count: 17
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggAACAADQSogAICAAAABRAIQIAQAIAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyDAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
-
76589-16-7
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-
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-
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-
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-
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-
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3-methoxy-N-(6-methylheptan-2-yl)benzamide
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Directory
1. Names and Identifiers
- 1.1 Name
- 1.2 CAS No.
- 1.3 CID
- 1.4 Molecular Formula
- 1.5 Inchi
- 1.6 InChIkey
- 1.7 Canonical Smiles
- 1.8 Isomers Smiles
2. Properties
-
- 2.1 Precise Quality
- 2.1 PSA
- 2.1 logP
3. NMR Spectrum
4. Computational chemical data
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