CIS,CIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE structure

3D Mol Similar

CIS,CIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE

: Iupac Name：1,3,5-trimethylcyclohexane; CAS No.: 1795-27-3; Molecular Weight：126.23922; Modify Date.: 2022-11-24 09:15

Request For Quotation

1. Names and Identifiers

: 1.1 Name; CIS,CIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE; 1.2 Synonyms; (1alpha,3alpha,5alpha)-1,3,5-Trimethyl-cyclohexane 1,3,5-cis-Trimethylcyclohexane 1,3,5-Trimethylcyclohexane, cis, cis 1,cis-3,cis-5-Trimethylcyclohexane 1-cis-3-cis-5-Trimethylcyclohexan c,c,c-1,3,5-TRI METHYLCYCLOHEXANE CIS,CIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE ODNRTOSCFYDTKF-AYMMMOKOSA-N

1.3 CAS No.: 1795-27-3

1.4 CID: 35364

1.5 Molecular Formula: C9H18 (isomer)

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

1.7 InChIkey: ODNRTOSCFYDTKF-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 0.759

2.1 Melting point: -49.69°C

2.1 Boiling point: 139.499°C at 760 mmHg

2.1 Refractive index: 1.416

2.1 Flash Point: 27.902°C

2.1 PSA: 0.00000

2.1 logP: 3.07860

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour
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.
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.
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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4. Synthesis Route

1795-27-3Total: 5 Synthesis Route

108-67-8 97 Suppliers

1795-27-3 4 Suppliers

Literatures:
Chiurdoglu; Bauwens; Doehaerd Bulletin des Societes Chimiques Belges, 1954 , vol. 63, p. 486,490, 491
Yield: null

108-67-8 97 Suppliers

1795-26-2 2 Suppliers

1795-27-3 4 Suppliers

Literatures:
Chiurdoglu; Bauwens; Doehaerd Bulletin des Societes Chimiques Belges, 1954 , vol. 63, p. 486,490, 491
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

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5. Precursor and Product

precursor:

7446-70-0

3643-64-9

108-67-8

1678-92-8

6. 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==