3D Mol Similar

N-OCTADECANOPHENONE

: Iupac Name：1-phenyloctadecan-1-one; CAS No.: 6786-36-3; Molecular Weight：344.583; Modify Date.: 2022-11-29 03:13

Request For Quotation

1. Names and Identifiers

: 1.1 Name; N-OCTADECANOPHENONE; 1.2 Synonyms; 1-Octadecanone, 1-phenyl- 1-Phenyl-1-octadecanone 1-phenyloctadecan-1-one 1-Phenyloctadecanone Heptadecyl Phenyl Ketone N-HEPTADECYL PHENYL KETONE NSC 57587 OCTADECANOPHENONE STEAROPHENONE; View all

1.3 CAS No.: 6786-36-3

1.4 CID: 81244

1.5 EINECS(EC#): 229-850-2

1.6 Molecular Formula: C24H40O (isomer)

1.7 Inchi: InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3

1.8 InChIkey: DBLXXVQTWJFJFI-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)C1=CC=CC=C1

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCC(=O)C1=CC=CC=C1

2. Properties

2.1 Density: 0.894

2.1 Melting point: 65-67 °C(lit.)

2.1 Boiling point: 425 °C(lit.)

2.1 Refractive index: 1.485

2.1 Flash Point: 164.4°C

2.1 Precise Quality: 344.30800

2.1 PSA: 17.07000

2.1 logP: 8.13080

2.1 Appearance: White to Almost white powder to crystal

2.2 Storage: Ambient temperatures.

3. Safety and Handling

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

4. 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

5. NMR Spectrum

6. Synthesis Route

6786-36-3Total: 9 Synthesis Route

57-11-4 1298 Suppliers

6786-36-3 7 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 106, # 23 p. 7033 - 7037
Yield: null

124-26-5 97 Suppliers

6786-36-3 7 Suppliers

Literatures:
Chem. Zentralbl., , vol. 84, # II p. 2050
Yield: null

112-76-5 53 Suppliers

6786-36-3 7 Suppliers

Literatures:
Chemische Berichte, , vol. 69, p. 2567,2581
Yield: null

View all

7. Precursor and Product

precursor:

71-43-2

112-76-5

7446-70-0

57-11-4

124-26-5

6136-89-6

65-85-0

18698-52-7

product :

4445-07-2

98-86-2

4443-57-6

5426-31-3

2400-02-4

92346-29-7

629-73-2

114235-67-5

8. Computational chemical data

Molecular Weight: 344.583g/mol
Molecular Formula: C₂₄H₄₀O
Compound Is Canonicalized: True
XLogP3-AA: 10
Exact Mass: 344.307915895
Monoisotopic Mass: 344.307915895
Complexity: 291
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 25
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: AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==