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1-PHENYLOCTADECANE

CAS：4445-07-2
MW:330.6
MF：C24H42

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
NMR Spectrum
Other Information
Computational chemical data

1. Names and Identifiers

1.1 Name: 1-PHENYLOCTADECANE

1.2 Synonyms: 1-PHENYLOCTADECANE; 2-Phenyloctadecane; Benzene, octadecyl-; benzene,octadecyl-; n-Octadecylbenzene; NSC 41235; Octadecane, 1-phenyl-; octadecane,1-phenyl-; octadecyl-benzen; Octadecylbenzene; Stearylbenzene;

1.3 CAS No.: 4445-07-2

1.4 CID: 78187

1.5 EINECS: 224-684-7

1.6 Molecular Formula: C24H42

1.7 Inchi: InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3

1.8 InChkey: WSVDSBZMYJJMSB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

2. Properties

2.1 Appearance: White or Colorless to Light yellow powder to lump to clear liquid

2.2 Chemical Properties: white to light yellow low melting solid 1-PHENYLOCTADECANE Preparation Products And Raw materials Preparation Products

2.3 Color/Form: White to light yellow

3. Use and Manufacturing

3.1 Description: white to light yellow low melting solid

4. Safety and Handling

4.1 Safety: Safety Statements:24/25-22
24/25:Avoid contact with skin and eyes
22:Do not breathe dust
HazardClass:IRRITANT

4.2 Specification: white to light yellow low melting solid
Safety Statements:24/25-22
24/25:Avoid contact with skin and eyes
22:Do not breathe dust

5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

4445-07-2Total: 7 Synthesis Route

71-43-2 202 Suppliers

4445-07-2 17 Suppliers

112-76-5 53 Suppliers

4445-07-2 17 Suppliers

View all

7. Precursor and Product

precursor:

71-43-2

6786-36-3

112-76-5

629-93-6

591-50-4

7446-70-0

112-89-0

112-92-5

product:

79840-57-6

33327-30-9

114235-67-5

4445-06-1

8. Computed Properties

Molecular Weight：330.6g/mol
Molecular Formula：C₂₄H₄₂
Compound Is Canonicalized：True
XLogP3-AA：330.328651340
Monoisotopic Mass：330.328651340
Complexity：226
Rotatable Bond Count：17
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
Heavy Atom Count：：24
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：AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==