3D Mol Similar

CIS-1,2-DIMETHYLCYCLOPENTANE

: Iupac Name：(1R,2S)-1,2-dimethylcyclopentane; CAS No.: 1192-18-3; Molecular Weight：98.18606; Modify Date.: 2022-10-25 12:25

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1. Names and Identifiers

: 1.1 Name; CIS-1,2-DIMETHYLCYCLOPENTANE; 1.2 Synonyms; (+-)-1,2t-dimethyl-cyclopentan-r-ol (+-)-1r,2c-Dimethyl-cyclopentanol-(1) (1R)-1β,2β-Dimethylcyclopentane (1R*,2R*)-dimethylcyclopentan-1-ol (1R,2S)-1,2-Dimethylcyclopentane 1,2-Dimethyl- cis-cyclopentane 1,2-Dimethylcyclopentan (cis) 1,2-Dimethylcyclopentane, cis 1,2-Dimethylcyclopentanol 1,cis-2-Dimethylcyclopentane 1,t-dimethylcyclopentan-r-1-ol 1-c-2-Dimethylcyclopentane 1-cis-2-dimethylcyclopentane c-1,2-Dimethylcyclopentane Cis-1,2-dimethyl cyclopentane cis-1,2-Dimethyl-cyclopentan cis-1,2-Dimethylcyclopentan-1-ol cis-1,2-Dimethylcyclopentanol Cyclopentane, 1,2-dimethyl-, (1R,2S)- cyclopentane, 1,2-dimethyl-, cis- cyclopentane,1,cis-2-dimethyl- Cyclopentanol,1,2-dimethyl EINECS 214-748-2; View all

1.3 CAS No.: 1192-18-3

1.4 CID: 14498

1.5 EINECS(EC#): 214-748-2

1.6 Molecular Formula: C7H14 (isomer)

1.7 Inchi: InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+

1.8 InChIkey: RIRARCHMRDHZAR-KNVOCYPGSA-N

1.9 Canonical Smiles: CC1CCCC1C

1.10 Isomers Smiles: C[C@@H]1CCC[C@@H]1C

2. Properties

2.1 Density: 0.762

2.1 Melting point: -53.89°C

2.1 Boiling point: 97.2°C at 760 mmHg

2.1 Refractive index: 1.418

2.1 Flash Point: -5.6±11.7 °C

2.1 Precise Quality: 98.109550

2.1 logP: 3.81

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/…
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

4. Synthesis Route

1192-18-3Total: 18 Synthesis Route

565-59-3 33 Suppliers

108-08-7 29 Suppliers

591-76-4 18 Suppliers

589-34-4 18 Suppliers

142-82-5 46 Suppliers

1192-18-3 9 Suppliers

822-50-4 4 Suppliers

Literatures:
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, , vol. 76, p. 1704 - 1722
Yield: ~27%

565-59-3 33 Suppliers

7385-78-6 1 Suppliers

3404-72-6 12 Suppliers

7357-93-9 2 Suppliers

1192-18-3 9 Suppliers

822-50-4 4 Suppliers

10574-37-5 5 Suppliers

Literatures:
Acta Chimica Academiae Scientiarum Hungaricae, , vol. 111, # 4 p. 513 - 532
Yield: null

38334-98-4

592-76-7 26 Suppliers

1192-18-3 9 Suppliers

822-50-4 4 Suppliers

Literatures:
Ashby, E. C.; DePriest, Robert Journal of the American Chemical Society, 1982 , vol. 104, # 22 p. 6144 - 6146
Yield: ~49%

View all

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: 2
Undefined Atom Stereocenter Count: 0
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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cis-1,2-dimethylcyclopentane