dimethylcyclopentane
- Iupac Name：1,2-dimethylcyclopentane
- CAS No.: 28729-52-4
- Molecular Weight：98.19
- Modify Date.: 2024-07-20 10:44
1. Names and Identifiers
- 1.1 Name
- dimethylcyclopentane
- 1.2 Synonyms
1,2-DIMETHYLCYCLOPENTANE 1,2-dimethyl-cyclopentane 1,2-Dimethylcyclopentane # CIS-1,2-DIMETHYL-CYCLOPENTANE CTK4F3837 Cyclopentane, 1,2-dimethyl- Cyclopentane, 1,2-dimethyl-, (1R,2R)-rel- Cyclopentane, dimethyl- Dimethylcyclopentane dimethylcyclopentaneDimethylcyclopentane DTXSID80873330 EINECS 219-520-6 EINECS 249-193-5 FT-0694137 FT-0694302 LMFA11000663 MCULE-4820347621 NS00041582
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- 1.3 CAS No.
- 28729-52-4
- 1.4 CID
- 17148
- 1.5 EINECS(EC#)
- 249-193-5
- 1.6 Molecular Formula
- C7H14 (isomer)
- 1.7 Inchi
- InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3
- 1.8 InChIkey
- QWHNJUXXYKPLQM-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1(C)CCCC1
- 1.10 Isomers Smiles
- CC1CCCC1C
2. Properties
- 2.1 Density
- 0.772
- 2.1 Boiling point
- 87.5°Cat760mmHg
- 2.1 Flash Point
- °C
3. Other Information
- 3.0 Definition
- ChEBI: 1,2-dimethylcyclopentane is a cycloalkane.
4. Computational chemical data
- Molecular Weight: 98.19g/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: AAADccBgAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgAAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==
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