3D Mol Similar

1,3,5-TRIMETHYLCYCLOHEXANE

: Iupac Name：1,3,5-trimethylcyclohexane; CAS No.: 1839-63-0; Molecular Weight：126.23922; Modify Date.: 2022-11-25 08:26

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,3,5-TRIMETHYLCYCLOHEXANE; 1.2 Synonyms; Cyclohexane, 1,3,5-trimethyl-

1.3 CAS No.: 1839-63-0

1.4 CID: 35364

1.5 EINECS(EC#): 217-417-0

1.6 Molecular Formula: C9H18 (isomer)

1.7 Inchi: InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3

1.8 InChIkey: ODNRTOSCFYDTKF-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1CC(CC(C1)C)C

1.10 Isomers Smiles: CC1CC(CC(C1)C)C

2. Properties

2.1 Density: 0.77

2.1 Melting point: -50 oC

2.1 Boiling point: 140oC

2.1 Refractive index: 1.4260 to 1.4290

2.1 Flash Point: 27.9 oC

2.1 Precise Quality: 126.14100

2.1 PSA: 0.00000

2.1 logP: 3.07860

2.1 Appearance: Colorless to Almost colorless clear liquid

3. Safety and Handling

3.1 Risk Statements: R11

3.1 Safety Statements: 9-16-33

3.1 Packing Group: II

3.1 Hazard Class: 3

3.1 RIDADR: 1993

4. Synthesis Route

1839-63-0Total: 26 Synthesis Route

108-67-8 97 Suppliers

1839-63-0 19 Suppliers

Literatures:
Fang, Minfeng; Sanchez-Delgado, Roberto A. Journal of Catalysis, 2014 , vol. 311, p. 357 - 368
Yield: ~99%

696-29-7 19 Suppliers

74-98-6 101 Suppliers

1839-63-0 19 Suppliers

Literatures:
Annales de l'Office National des Combustibles Liquides (France), , vol. 4, p. 321 Chem. Zentralbl., , vol. 100, # II p. 1286
Yield: null

108-67-8 97 Suppliers

1839-63-0 19 Suppliers

1795-27-3 4 Suppliers

Literatures:
Journal of Physical Chemistry, , vol. 63, p. 1887,1889
Yield: null

View all

5. Precursor and Product

precursor:

34557-54-5

540-84-1

2040-95-1

7446-70-0

187737-37-7

25357-95-3

110-82-7

108-67-8

13151-55-8

90760-75-1

696-29-7

3728-57-2

10034-85-2

1678-92-8

448188-10-1

861315-88-0

64-19-7

4850-32-2

View all

product :

602-96-0

108-67-8

608-50-4

6. Other Information

6.0 Use Classification: Fatty Acyls [FA] -> Hydrocarbons [FA11]

7. Computational chemical data

Molecular Weight: 126.23922g/mol
Molecular Formula: C₉H₁₈
Compound Is Canonicalized: True
XLogP3-AA: 4
Exact Mass: 126.140850574
Monoisotopic Mass: 126.140850574
Complexity: 55
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
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: AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgEAOAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==