1,3-TRANS-DIMETHYLCYCLOPENTANE structure

3D Mol Similar

1,3-TRANS-DIMETHYLCYCLOPENTANE

: Iupac Name：(1R,3R)-1,3-dimethylcyclopentane; CAS No.: 1759-58-6; Molecular Weight：98.18606; Modify Date.: 2023-11-18 23:48; Introduction: trans-1,3-Dimethylcyclopentane was one of the products after the biodegradation of crude oil. 1,3-TRANS-DIMETHYLCYCLOPENTANESupplier View more+

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,3-TRANS-DIMETHYLCYCLOPENTANE; 1.2 Synonyms; (1S,3S)-1,3-Dimethylcyclopentane 1,3-(E)-Dimethylcyclopentane 1,3-Dimethylcyclopentane 1,3-Dimethylcyclopentane, trans 1,3-TRANS-DIMETHYLCYCLOPENTANE 1,trans-3-Dimethylcyclopentane 217-163-0 Cyclopentane, 1,3-dimethyl- Cyclopentane, 1,3-dimethyl-, (1R,3R)-rel- Cyclopentane, 1,3-dimethyl-, (1S,3S)- Cyclopentane, 1,3-dimethyl-, trans- cyclopentane,1,trans-3-dimethyl- MFCD00070686 NSC 74148 rel-(1R,3R)-1,3-Dimethylcyclopentane t-1,3-dimethylcyclopentane TRANS-1,3-DIMETHYLCYCLOPENTANE; View all

1.3 CAS No.: 1759-58-6

1.4 CID: 15656

1.5 EINECS(EC#): 217-163-0

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-/m1/s1

1.8 InChIkey: XAZKFISIRYLAEE-RNFRBKRXSA-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: -133.97°C

2.1 Boiling point: 91.7°Cat760mmHg

2.1 Refractive index: 1.418

2.1 Flash Point: °C

2.1 Precise Quality: 98.10960

2.1 PSA: 0

2.1 logP: 2.44250

3. Use and Manufacturing

3.1 Usage: trans-1,3-Dimethylcyclopentane was one of the products after the biodegradation of crude oil. 1,3-TRANS-DIMETHYLCYCLOPENTANESupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

Aspiration hazard, Category 1

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

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 H304 May be fatal if swallowed and enters airways H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation H336 May cause drowsiness or dizziness
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P331 Do NOT induce vomiting. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

1759-58-6Total: 18 Synthesis Route

820-54-2

1759-58-6 5 Suppliers

Literatures:
Koperina et al. Zhurnal Obshchei Khimii, 1950 , vol. 20, p. 1498,1500 Chem.Abstr., 1951 , p. 2417
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

591-76-4 18 Suppliers

142-82-5 46 Suppliers

2532-58-3 31 Suppliers

1759-58-6 5 Suppliers

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

View all

6. Precursor and Product

precursor:

19550-48-2

108-08-7

19550-46-0

291-64-5

676-58-4

820-54-2

1640-89-7

1974-89-6

23048-13-7

86549-17-9

89794-28-5

591-76-4

134628-17-4

86549-16-8

82166-21-0

1757-42-2

View all

product :

765-47-9

82166-21-0

1640-89-7

7. Other Information

7.0 Uses: trans-1,3-Dimethylcyclopentane was one of the products after the biodegradation of crude oil.

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==