TRIMETHYLOLPROPANE TRIBENZOATE
- Iupac Name：2,2-bis(benzoyloxymethyl)butyl benzoate
- CAS No.: 54547-34-1
- Molecular Weight：446.5
- Modify Date.: 2022-10-27 04:36
1. Names and Identifiers
- 1.1 Name
- TRIMETHYLOLPROPANE TRIBENZOATE
- 1.2 Synonyms
1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate 2-((benzoyloxy)methyl)-2-ethylpropane-1,3-diyl dibenzoate 2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate Trimethylolpropane Tribenzoate fandachem
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- 1.3 CAS No.
- 54547-34-1
- 1.4 CID
- 21909998
- 1.5 EINECS(EC#)
- 927-700-7
- 1.6 Molecular Formula
- C27H26O6 (isomer)
- 1.7 Inchi
- InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
- 1.8 InChIkey
- OWVAEQAOZDETGQ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
- 1.10 Isomers Smiles
- CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
2. Properties
- 2.1 Density
- 1.192
- 2.1 Boiling point
- 580.7°C at 760 mmHg
- 2.1 Refractive index
- 1.575
- 2.1 Flash Point
- 248.3°C
- 2.1 Precise Quality
- 446.17293854
- 2.1 PSA
- 78.90000
- 2.1 logP
- 4.95380
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
4. Computational chemical data
- Molecular Weight: 446.5g/mol
- Molecular Formula: C27H26O6
- Compound Is Canonicalized: True
- XLogP3-AA: 5.9
- Exact Mass: 446.17293854
- Monoisotopic Mass: 446.17293854
- Complexity: 543
- Rotatable Bond Count: 13
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 78.9
- Heavy Atom Count: 33
- 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: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADgCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAlwAEIqYeIyCCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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