1,3-DIMETHYLCYCLOPENTANE
- Iupac Name：1,3-dimethylcyclopentane
- CAS No.: 2453-00-1
- Molecular Weight：98.18606
- Modify Date.: 2022-11-29 09:48
1. Names and Identifiers
- 1.1 Name
- 1,3-DIMETHYLCYCLOPENTANE
- 1.2 Synonyms
1,3-DIMETHYLCYCLOPENTANE Cyclopentane, 1,3-dimethyl-
- 1.3 CAS No.
- 2453-00-1
- 1.4 CID
- 17149
- 1.5 EINECS(EC#)
- 219-521-1
- 1.6 Molecular Formula
- C7H14 (isomer)
- 1.7 Inchi
- InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3
- 1.8 InChIkey
- XAZKFISIRYLAEE-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1CCC(C1)C
- 1.10 Isomers Smiles
- CC1CCC(C1)C
2. Properties
- 2.1 Density
- 0.762
- 2.1 Melting point
- -136.7 °C
- 2.1 Boiling point
- 97.2 °C at 760 mmHg
- 2.1 Refractive index
- 1.418
- 2.1 Flash Point
- °C
- 2.1 PSA
- 0
- 2.1 logP
- 2.44250
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
4. Synthesis Route
2453-00-1Total: 5 Synthesis Route
5. Computational chemical data
- Molecular Weight: 98.18606g/mol
- Molecular Formula: C7H14
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 98.109550447
- Monoisotopic Mass: 98.109550447
- Complexity: 49.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAOAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==
6. Recommended Suppliers
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7. Realated Product Infomation
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