Benzene,(1-ethenylbutyl)-
- Iupac Name：hex-1-en-3-ylbenzene
- CAS No.: 64275-32-7
- Molecular Weight：160.25544
- Modify Date.: 2022-10-29 19:36
1. Names and Identifiers
- 1.1 Name
- Benzene,(1-ethenylbutyl)-
- 1.2 Synonyms
(1-Ethenylbutyl)benzene (1-Vinylbutyl)benzene (Hex-1-en-3-yl)benzene 3-Phenyl-1-hexene Benzene, (1-ethenylbutyl)- DTXSID30982820 hex-1-en-3-ylbenzene
- 1.3 CAS No.
- 64275-32-7
- 1.4 CID
- 6454835
- 1.5 Molecular Formula
- C12H16 (isomer)
- 1.6 Inchi
- InChI=1S/C12H16/c1-3-8-11(4-2)12-9-6-5-7-10-12/h4-7,9-11H,2-3,8H2,1H3
- 1.7 InChIkey
- CLFGJCINGJTUKD-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCC(C=C)C1=CC=CC=C1
- 1.9 Isomers Smiles
- CCCC(C=C)C1=CC=CC=C1
2. Properties
- 2.1 Density
- 0.87
- 2.1 Boiling point
- 211.3°Cat760mmHg
- 2.1 Refractive index
- 1.499
- 2.1 Flash Point
- 74.5°C
- 2.1 logP
- 3.75630
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. Synthesis Route
64275-32-7Total: 10 Synthesis Route
5. Computational chemical data
- Molecular Weight: 160.25544g/mol
- Molecular Formula: C12H16
- Compound Is Canonicalized: True
- XLogP3-AA: 4.4
- Exact Mass: 160.125200510
- Monoisotopic Mass: 160.125200510
- Complexity: 120
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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