3D Mol Similar

CIS-1,3-DIMETHYLCYCLOPENTANE

: Iupac Name：(1R,3S)-1,3-dimethylcyclopentane; CAS No.: 2532-58-3; Molecular Weight：98.18606; Modify Date.: 2022-11-29 09:39; Introduction:
CIS-1,3-DIMETHYLCYCLOPENTANE, with the chemical formula C7H14 and CAS registry number 2532-58-3, is a compound known for its applications in organic chemistry. This colorless liquid is characterized by its cyclopentane ring structure and two methyl groups attached to the ring. It is commonly used as a solvent and reagent in various chemical reactions, offering a versatile platform for the synthesis of other compounds. CIS-1,3-DIMETHYLCYCLOPENTANE is also used as a starting material in the production of pharmaceuticals and agrochemicals. Its unique structure and properties make it a valuable tool in the field of organic synthesis.
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1. Names and Identifiers

: 1.1 Name; CIS-1,3-DIMETHYLCYCLOPENTANE; 1.2 Synonyms; (1R,3S)-1,3-dimethylcyclopentane (Z)-1,3-Dimethylcyclopentane 1,3-CIS-DIMETHYLCYCLOPENTANE 1,3-dimethyl-,cis-Cyclopentane 1,3-DIMETHYLCYCLOPENTANE,CIS 1,cis-3-dimethylcyclopentane 1-cis-3-dimethylcyclopentane cis 1,2-dimethylcyclopentane cis-1,3-Dimethylcycloheptan cis-1,3-Dimethylcycloheptane cis-1,3-Dimethylcyclopentane cis-1,3-dimethyl-cyclopentane cis-1.3-Dimethyl-cyclopentan cis-dimethyl-1,3 cyclopentane Cyclopentane, 1,3-dimethyl-, (1R,3S)- Cyclopentane, 1,3-dimethyl-, (1R,3S)-rel- Cyclopentane, 1,3-dimethyl-, cis- dimethylcyclopentane EINECS 219-793-1 rel-(1R,3S)-1,3-Dimethylcyclopentane; View all

1.3 CAS No.: 2532-58-3

1.4 CID: 17326

1.5 EINECS(EC#): 219-793-1

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/t6-,7+

1.8 InChIkey: XAZKFISIRYLAEE-KNVOCYPGSA-N

1.9 Canonical Smiles: CC1CCC(C1)C

1.10 Isomers Smiles: C[C@@H]1CC[C@@H](C1)C

2. Properties

2.1 Density: 0.762

2.1 Melting point: -133.7°C

2.1 Boiling point: 90.8 °C at 760 mmHg

2.1 Refractive index: 1.418

2.1 Flash Point: °C

2.1 PSA: 0.00000

2.1 logP: 2.44250

2.1 Appearance: Colorless to Light yellow clear liquid

3. Safety and Handling

3.1 Packing Group: II

3.1 Hazard Class: 3

3.1 Hazard Declaration: H225

3.1 RIDADR: 3295

3.1 Caution Statement: P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P330, P370+P378, P403+P235, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

2532-58-3Total: 22 Synthesis Route

820-54-2

2532-58-3 31 Suppliers

Literatures:
Zhurnal Obshchei Khimii, , vol. 20, p. 1498,1500 Chem.Abstr., , p. 2417
Yield: null

279-23-2 7 Suppliers

2532-58-3 31 Suppliers

Literatures:
Doklady Akademii Nauk SSSR, , vol. 62, p. 337,339 Chem.Abstr., , p. 2191
Yield: null

108-08-7 29 Suppliers

2532-58-3 31 Suppliers

1759-58-6 5 Suppliers

71-43-2 202 Suppliers

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

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6. Precursor and Product

precursor:

19550-48-2

108-08-7

872-56-0

828-45-5

19550-46-0

7727-15-3

64658-16-8

676-58-4

820-54-2

23048-13-7

86549-17-9

89794-28-5

591-76-4

134628-17-4

86549-16-8

82166-21-0

279-23-2

1757-42-2

64-19-7

View all

product :

110-12-3

64-18-6

108-08-7

19550-46-0

589-34-4

1640-89-7

105-42-0

71-43-2

765-47-9

591-76-4

82166-21-0

58997-94-7

64-19-7

View all

7. Other Information

7.0 Manufacturing Info: Cyclopentane, 1,3-dimethyl-, (1R,3S)-rel-: ACTIVE

8. 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: AAADccBgAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAOAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==