3,4-DIMETHYL-1-(1,3-DIOXOLAN-2-YLMETHYL)BENZENE
- Iupac Name：2-[(3,4-dimethylphenyl)methyl]-1,3-dioxolane
- CAS No.: 898759-39-2
- Molecular Weight：192.25
- Modify Date.: 2022-11-25 10:08
1. Names and Identifiers
- 1.1 Name
- 3,4-DIMETHYL-1-(1,3-DIOXOLAN-2-YLMETHYL)BENZENE
- 1.2 Synonyms
1,3-Dioxolane, 2-[(3,4-dimethylphenyl)methyl]- 2-[(3,4-dimethylphenyl)methyl]-1,3-dioxolane 8059a AKOS006295167 CTK5G4249 DTXSID20645876 FCH849162 ZINC2529069
- 1.3 CAS No.
- 898759-39-2
- 1.4 CID
- 24727774
- 1.5 Molecular Formula
- C12H16O2 (isomer)
- 1.6 Inchi
- InChI=1S/C12H16O2/c1-9-3-4-11(7-10(9)2)8-12-13-5-6-14-12/h3-4,7,12H,5-6,8H2,1-2H3
- 1.7 InChIkey
- BFKURJQERUBPLF-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)CC2OCCO2)C
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)CC2OCCO2)C
2. Properties
- 2.1 Density
- 1.058
- 2.1 Boiling point
- 287.6°C at 760 mmHg
- 2.1 Refractive index
- 1.527
- 2.1 Flash Point
- 134.8°C
- 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: 175
- 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: AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
4. Recommended Suppliers
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