4,4'-methanediylbis[2-(hydroxymethyl)-6-methylphenol] structure

3D Mol Similar

4,4'-methanediylbis[2-(hydroxymethyl)-6-methylphenol]

: Iupac Name：4-[[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]-2-(hydroxymethyl)-6-methylphenol; CAS No.: 6641-13-0; Molecular Weight：288.343; Modify Date.: 2022-11-26 21:33

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 4,4'-methanediylbis[2-(hydroxymethyl)-6-methylphenol]; 1.2 Synonyms; 4-(4-hydroxy-3-(hydroxymethyl)-5-methylbenzyl)-2-(hydroxymethyl)-6-methylphenol 4,4'-methylene bis(2-methyl-6-hydroxymethylphenol) 4,4'-methylenebis[2-(hydroxymethyl)-6-methylphenol] 4-[[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]-2-(hy 4-[[4-hydroxy-3-(hydroxymethyl)-5-methyl-phenyl]methyl]-2-(hydroxymethyl)-6-methyl-phenol 4-[[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]-2-(hydroxymethyl)-6-methylphenol AC1L66V5 AC1Q7C6M AKOS030547865 bdbm50200090 benzenemethanol, 3,3'-methylenebis[6-hydroxy-5-methyl- CHEMBL218958 CTK2F6148 DOMBBFBDIIXIKP-UHFFFAOYSA-N DTXSID60286964 HMS3089G23 mls002667186 nsc48435 smr001556958 ZINC1679790; View all

1.3 CAS No.: 6641-13-0

1.4 CID: 241211

1.5 Molecular Formula: C17H20O4 (isomer)

1.6 Inchi: InChI=1S/C17H20O4/c1-10-3-12(6-14(8-18)16(10)20)5-13-4-11(2)17(21)15(7-13)9-19/h3-4,6-7,18-21H,5,8-9H2,1-2H3

1.7 InChIkey: DOMBBFBDIIXIKP-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=CC(=C1O)CO)CC2=CC(=C(C(=C2)C)O)CO

1.9 Isomers Smiles: CC1=CC(=CC(=C1O)CO)CC2=CC(=C(C(=C2)C)O)CO

2. Properties

2.1 Density: 1.276

2.1 Boiling point: 465.8°C at 760 mmHg

2.1 Refractive index: 1.644

2.1 Flash Point: 218.9°C

2.1 Precise Quality: 288.13600

2.1 PSA: 80.92000

2.1 logP: 2.29000

3. 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

View all

4. Synthesis Route

6641-13-0Total: 9 Synthesis Route

95-48-7 135 Suppliers

6641-13-0

Literatures:
Hanus Journal fuer Praktische Chemie (Leipzig), 1940 , vol. <2> 155, p. 317,327, 328
Yield: null

7451-94-7

6641-13-0

Literatures:
Hanus Journal fuer Praktische Chemie (Leipzig), 1940 , vol. <2> 155, p. 317,327, 328
Yield: null

50-00-0 58 Suppliers

95-48-7 135 Suppliers

6641-13-0

Literatures:
Granger Industrial and Engineering Chemistry, 1932 , vol. 24, p. 443 Industrial and Engineering Chemistry, 1937 , vol. 29, p. 860,1125, 1305 Full Text Show Details Zinke; Hanus; Ziegler Journal fuer Praktische Chemie (Leipzig), 1939 , vol. <2> 152, p. 126,135 Full Text Show Details Hanus Journal fuer Praktische Chemie (Leipzig), 1940 , vol. <2> 155, p. 317,327, 328 Full Text Show Details Barclay; Burawoy; Thomson Journal of the Chemical Society, 1944 , p. 400,403
Yield: null

View all

5. Precursor and Product

precursor:

2467-25-6

22470-99-1

7451-94-7

50-00-0

7732-18-5

95-48-7

product :

527-60-6

247172-40-3

576-26-1

6. Computational chemical data

Molecular Weight: 288.343g/mol
Molecular Formula: C₁₇H₂₀O₄
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 288.13615911
Monoisotopic Mass: 288.13615911
Complexity: 292
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 80.9
Heavy Atom Count: 21
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: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgINyKCERKAcAAlwBEImAeAwOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

8. Realated Product Infomation

29922-52-9 2-(Hydroxymethyl)-3-methylphenol

1261454-85-6 3-(hydroxyMethyl)-4-Methylphenol

54874-26-9 3-(hydroxymethyl)-2-methylphenol

1787916-18-0 2-(Hydroxymethyl)-4-iodo-6-methylphenol

7452-08-6 2-(hydroxyMethyl)-6-Methoxy-4-Methylphenol

155174-21-3 2-methylphenol

7599-99-7 2,2'-methanediylbis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)

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