Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Custom Manufacturing

Phenyl-t-butylether

CAS：6669-13-2
MW:150.221
MF：C10H14O

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Names and ldentifier
Properties
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Phenyl-t-butylether

1.2 Synonyms: (1,1-Dimethylethoxy)benzene; 2-Methyl-2-phenoxypropane; Benzene, (1,1-dimethylethoxy)-; Inchi=1/C10H14o/C1-10(2,3)11-9-7-5-4-6-8-9/H4-8H,1-3h; NSC 78717; Phenyl tert-butyl ether; tert-Butoxybenzene;

1.3 CAS No.: 6669-13-2

1.4 CID: 81179

1.5 Molecular Formula: C10H14O

1.6 Inchi: InChI=1S/C10H14O/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8H,1-3H3

1.7 InChkey: PNKZBZPLRKCVLI-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)OC1=CC=CC=C1

1.9 Isomers Smiles: CC(C)(C)OC1=CC=CC=C1

2. Properties

2.1 Solubility: Very 微溶 (0.41 g/L) (25 oC),

2.2 Storage: Ambient temperatures.

2.3 StorageTemp: Sealed in dry,Room Temperature

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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4. NMR Spectrum

gas

5. Synthesis Route

6669-13-2Total: 33 Synthesis Route

865-48-5 242 Suppliers

6669-13-2 14 Suppliers

15360-00-6 1 Suppliers

6669-13-2 14 Suppliers

121-00-6 47 Suppliers

150-76-5 364 Suppliers

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6. Precursor and Product

precursor:

75-91-2

105242-73-7

15360-00-6

960-71-4

865-48-5

75-65-0

108-95-2

product:

88-18-6

98-54-4

128-39-2

4026-05-5

18995-35-2

96-76-4

60876-70-2

108-95-2

115-11-7

85599-10-6

98-29-3

7. Computed Properties

Molecular Weight：150.221g/mol
Molecular Formula：C₁₀H₁₄O
Compound Is Canonicalized：True
XLogP3-AA：150.104465066
Monoisotopic Mass：150.104465066
Complexity：107
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：9.2
Heavy Atom Count：：11
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：AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAkAAyBoAABACAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==