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Formaldehyde, polymer with 4-(1,1-dimethylethyl)phenol, 3-methylphenol and 4-methylphenol
1. Names and Identifiers
- 1.1 Name
- Formaldehyde, polymer with 4-(1,1-dimethylethyl)phenol, 3-methylphenol and 4-methylphenol
- 1.2 Synonyms
- 4-(1,1-Dimethylethyl)phenol,formaldehyde,3-methylphenol,4-methylphenol polymer; 4-TERT-BUTYLPHENOL; FORMALDEHYDE; Formaldehyde,polymer with 4-(1,1-dimethylethyl)phenol,3-methylphenol and 4-methylphenol; M-CRESOL; P-CRESOL;
- 1.3 CAS No.
- 65733-81-5
- 1.4 CID
- 171689
- 1.5 Molecular Formula
- C25H32O4
- 1.6 Inchi
- InChI=1S/C10H14O.2C7H8O.CH2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-2/h4-7,11H,1-3H3;2*2-5,8H,1H3;1H2
- 1.7 InChkey
- KDNOSLNUHIPJMU-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O.CC(C)(C)C1=CC=C(C=C1)O.C=O
- 1.9 Isomers Smiles
- CC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O.CC(C)(C)C1=CC=C(C=C1)O.C=O
2. 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
3. Computed Properties
- Molecular Weight：396.527g/mol
- Molecular Formula：C25H32O4
- Compound Is Canonicalized：True
- XLogP3-AA：396.23005950
- Monoisotopic Mass：396.23005950
- Complexity：251
- Rotatable Bond Count：1
- Hydrogen Bond Donor Count：3
- Hydrogen Bond Acceptor Count：4
- Topological Polar Surface Area：77.8
- Heavy Atom Count：：29
- 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：4
- CACTVS Substructure Key Fingerprint：AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADgSAmAIyBoAAAgCIAiBCgAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwNAPoAABAAAAAABAAAIAAAAAAAAAAAAAAA==
4. Realated Product Infomation
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