Phenol,4-methyl-3,5-bis(1-methylethyl)- structure

3D Mol Similar

Phenol,4-methyl-3,5-bis(1-methylethyl)-

: Iupac Name：4-methyl-3,5-di(propan-2-yl)phenol; CAS No.: 15269-17-7; Molecular Weight：192.302; Modify Date.: 2023-02-11 06:58

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1. Names and Identifiers

: 1.1 Name; Phenol,4-methyl-3,5-bis(1-methylethyl)-; 1.2 Synonyms; 3,5-diisopropyl-4-methylphenol 4-Hydroxy-1-methyl-2.6-diisopropyl-benzol 4-methyl-3,5-di(propan-2-yl)phenol 4-methyl-3,5-diisopropylphenol 4-Methyl-3.5-diisopropylphenol AC1L3FVD DTXSID00165103 MFCD24713811 OR224665 p-Cresol,3,5-diisopropyl- (8CI) Phenol, 4-methyl-3,5-bis(1-methylethyl)-; View all

1.3 CAS No.: 15269-17-7

1.4 CID: 139922

1.5 Molecular Formula: C13H20O (isomer)

1.6 Inchi: InChI=1S/C13H20O/c1-8(2)12-6-11(14)7-13(9(3)4)10(12)5/h6-9,14H,1-5H3

1.7 InChIkey: XIGWUCHSXAEESN-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1C(C)C)O)C(C)C

1.9 Isomers Smiles: CC1=C(C=C(C=C1C(C)C)O)C(C)C

2. Properties

2.1 Density: 0.941

2.1 Boiling point: 288.4°C at 760 mmHg

2.1 Refractive index: 1.512

2.1 Flash Point: 129.7°C

2.1 PSA: 20.23000

2.1 logP: 4.62 (Predicted)

3. Synthesis Route

15269-17-7Total: 14 Synthesis Route

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

491-09-8 3 Suppliers

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~9%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~9%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

108-39-4 136 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 50, # 20 p. 3728 - 3732
Yield: ~6%

View all

4. Computational chemical data

Molecular Weight: 192.302g/mol
Molecular Formula: C₁₃H₂₀O
Compound Is Canonicalized: True
XLogP3-AA: 4.2
Exact Mass: 192.151415257
Monoisotopic Mass: 192.151415257
Complexity: 156
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 14
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: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOoAADAAAQAABAAAYAACAAAAAAAAAAAA==

6. Realated Product Infomation

250214-69-8 Phenol, 2-[3-[bis(1-Methylethyl)aMino]-1-phenylpropyl]-4-(MethoxyMethyl)-

1824346-00-0 Phenol, 4-[2-methyl-1-(1-methylethyl)propyl]-

13366-69-3 Phenol,2-amino-3-methyl-6-(1-methylethyl)-

71074-89-0 bis[(dimethylamino)methyl]phenol

774502-66-8 Phenol, 2-amino-4-methyl-6-(1-methylethyl)- (9CI)

117886-49-4 Phenol, 4-amino-2-methyl-5-(1-methylethyl)- (9CI)

18659-24-0 Phenol,3-methyl-4-(1-methylethyl)-, 1-(N-methylcarbamate)

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