3D Mol Similar

1-PHENYLOCTADECANE

: Iupac Name：octadecylbenzene; CAS No.: 4445-07-2; Molecular Weight：330.6; Modify Date.: 2022-11-29 12:54; Introduction:
white to light yellow low melting solid
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Request For Quotation

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; View all

1.3 CAS No.: 4445-07-2

1.4 CID: 78187

1.5 EINECS(EC#): 224-684-7

1.6 Molecular Formula: C24H42 (isomer)

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 InChIkey: WSVDSBZMYJJMSB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

2. Properties

2.1 Density: 0.855

2.1 Melting point: 32-36 °C

2.1 Boiling point: 249 °C (15 mmHg)

2.1 Refractive index: 1.48

2.1 Flash Point: 186.1°C

2.1 Precise Quality: 330.32900

2.1 PSA: 0.00000

2.1 logP: 8.49060

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. Safety and Handling

3.1 Safety Statements: S22;S24/25

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H413

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P273, P501

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

3.2 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

4. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

5. Synthesis Route

4445-07-2Total: 7 Synthesis Route

71-43-2 202 Suppliers

4445-07-2 17 Suppliers

Literatures:
Molecular Crystals and Liquid Crystals, , vol. 509, # 1 p. 283 - 291
Yield: null

112-76-5 53 Suppliers

4445-07-2 17 Suppliers

Literatures:
Molecular Crystals and Liquid Crystals, , vol. 509, # 1 p. 283 - 291
Yield: null

112-92-5 216 Suppliers

4445-07-2 17 Suppliers

Literatures:
Chemische Berichte, , vol. 19, p. 2984
Yield: null

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6. 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

7. Other Information

7.0 Manufacturing Info: Benzene, octadecyl-: ACTIVE

8. Computational chemical data

Molecular Weight: 330.6g/mol
Molecular Formula: C₂₄H₄₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 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==