2,6-DIMETHYL(1,3-DIOXOLAN-2-YLMETHYL)BENZENE
- Iupac Name：2-[(2,6-dimethylphenyl)methyl]-1,3-dioxolane
- CAS No.: 898785-37-0
- Molecular Weight：192.25
- Modify Date.: 2022-10-28 03:12
1. Names and Identifiers
- 1.1 Name
- 2,6-DIMETHYL(1,3-DIOXOLAN-2-YLMETHYL)BENZENE
- 1.2 Synonyms
2,5-diisooctyl-4-benzenediol 2-[(2,6-dimethylphenyl)methyl]-1,3-dioxolane
- 1.3 CAS No.
- 898785-37-0
- 1.4 CID
- 24727793
- 1.5 Molecular Formula
- C12H16O2 (isomer)
- 1.6 Inchi
- InChI=1S/C12H16O2/c1-9-4-3-5-10(2)11(9)8-12-13-6-7-14-12/h3-5,12H,6-8H2,1-2H3
- 1.7 InChIkey
- JEZLZORRLFONDB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C(=CC=C1)C)CC2OCCO2
- 1.9 Isomers Smiles
- CC1=C(C(=CC=C1)C)CC2OCCO2
2. Properties
- 2.1 Density
- 1.058
- 2.1 Boiling point
- 288.1°C at 760 mmHg
- 2.1 Refractive index
- 1.527
- 2.1 Flash Point
- 135.1°C
- 2.1 Precise Quality
- 192.11500
- 2.1 PSA
- 18.46000
- 2.1 logP
- 2.21880
3. Computational chemical data
- Molecular Weight: 192.25g/mol
- Molecular Formula: C12H16O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.6
- Exact Mass: 192.115029749
- Monoisotopic Mass: 192.115029749
- Complexity: 165
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 18.5
- 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: AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwOAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==
4. Recommended Suppliers
5. Realated Product Infomation
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