Basic information
- CAS
7214-52-0- Standard SMILES
C[C@@H]1CC(=O)C[C@H](C)C1- InChIKey
MSANHHHQJYQEOK-KNVOCYPGSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- AG-G-83630
- IUPAC
- cis-(3S,5R)-3,5-dimethylcyclohexan-1-one
- English name
- CIS-3,5-DIMETHYLCYCLOHEXANONE
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
7214-52-0DTXSID20349024AG-G-83630RefChem:1076210DTXCID40300096cis-3,5-Dimethylcyclohexanone(3R,5S)-3,5-dimethylcyclohexan-1-one(3R,?5S)?-?rel-3,5-Dimethylcyclohexanone(3R,5S)-3,5-dimethylcyclohexanone3,5-Dimethylcyclohexanone #cis-3,5-dimethyl cyclohexanoneSCHEMBL3664749
Show more names
Cyclohexanone, 3,5-dimethyl-, (3R,5S)-rel-
AKOS006274382(3R,5S)-rel-3,5-Dimethylcyclohexanonecyclohexanone, 3,5-dimethyl-, (3R,5S)-DB-369932InChI=1/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3/t6-,7
Database identifiers
- CAS
7214-52-0- PubChem CID
- 642498
- DTXSID
DTXSID20349024- Nikkaji
- J611.573J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 106
Physicochemical properties
- Boiling point
- 181.1 · 181.1-181.3 °C
- Density
- 0.883 · 0.883±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Applications
UsesThis compound is useful in biological studies in the bioprospecting of bioactive metabolites from from Monochaetia karstenii.
Suppliers3 total
海济医药科技（苏州）有限公司18012778619 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
江苏药泽医药科技有限公司18962082606 · [email protected]
Related reactions
2 records
Compound notes
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