3D Mol Similar

1-METHYL-1-CYCLOOCTENE

: Iupac Name：(1Z)-1-methylcyclooctene; CAS No.: 933-11-9; Molecular Weight：124.22334; Modify Date.: 2022-11-29 05:51

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1. Names and Identifiers

: 1.1 Name; 1-METHYL-1-CYCLOOCTENE; 1.2 Synonyms; 1-METHYL-1-CYCLOOCTENE 1-METHYLCYCLOOCTENE Cyclooctene, 1-methyl Cyclooctene, 1-methyl-

1.3 CAS No.: 933-11-9

1.4 CID: 5352545

1.5 Molecular Formula: C9H16 (isomer)

1.6 Inchi: InChI=1S/C9H16/c1-9-7-5-3-2-4-6-8-9/h7H,2-6,8H2,1H3/b9-7-

1.7 InChIkey: WFLPGXDWMZEHGP-CLFYSBASSA-N

1.8 Canonical Smiles: CC1=CCCCCCC1

1.9 Isomers Smiles: C/C/1=C/CCCCCC1

2. Properties

2.1 Density: 0.81

2.1 Boiling point: 163.2 oC at 760 mmHg

2.1 Refractive index: 1.450 (Predicted)

2.1 Flash Point: 39.3 oC

2.1 Precise Quality: 124.12500

2.1 PSA: 0

2.1 logP: 3.28690

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

933-11-9Total: 10 Synthesis Route

78-79-5 51 Suppliers

933-11-9 4 Suppliers

Literatures:
Tolstikov,G.A. et al. Journal of Organic Chemistry USSR (English Translation), 1975 , vol. 11, p. 972 - 977 Zhurnal Organicheskoi Khimii, 1975 , vol. 11, p. 984 - 989
Yield: ~%

502-49-8 108 Suppliers

933-11-9 4 Suppliers

Literatures:
Ruzicka; Brugger Helvetica Chimica Acta, 1926 , vol. 9, p. 403
Yield: ~%

4734-81-0

933-11-9 4 Suppliers

Literatures:
Ruzicka; Brugger Helvetica Chimica Acta, 1926 , vol. 9, p. 403
Yield: ~%

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5. Computational chemical data

Molecular Weight: 124.22334g/mol
Molecular Formula: C₉H₁₆
Compound Is Canonicalized: True
XLogP3-AA: 3.5
Exact Mass: 124.125200510
Monoisotopic Mass: 124.125200510
Complexity: 101
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: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Recommended Suppliers

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Cyclooctene, 1-methyl-